NP-MRD: Showing NP-Card for Crofelemer (NP0333956)

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Record Information

Version

2.0

Created at

2024-09-09 21:25:29 UTC

Updated at

2024-09-09 21:25:29 UTC

NP-MRD ID

NP0333956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Crofelemer

Description

Oligomeric proanthocyanidin Crofelemer is an inhibitor of secretory diarrhea via inhibition of the CFTR chloride transporter. Crofelemer is not an antimicrobial, and therefore does not drive the emergence of resistance, it does not inhibit motility, and therefore does not cause constipation or rebound diarrhea, and it is not systemically absorbed, reducing the potential for adverse drug interactions and toxicity.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007141517472D          

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M  END


  Mrv1533007141517472D          

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M  END
> <DATABASE_ID>
NP0333956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

> <INCHI_KEY>
ADNPLDHMAVUMIW-CUZNLEPHSA-N

> <FORMULA>
C63H98N18O13S

> <MOLECULAR_WEIGHT>
1347.65

> <EXACT_MASS>
1346.728146462

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
193

> <JCHEM_AVERAGE_POLARIZABILITY>
144.4963425213647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.1357877877533626

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.4260131288358564

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9858622088228404

> <JCHEM_PKA_STRONGEST_BASIC>
12.025117894824255

> <JCHEM_POLAR_SURFACE_AREA>
547.5200000000004

> <JCHEM_REFRACTIVITY>
399.1246999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
substance P

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0     -26.646 -15.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.125 -14.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.125 -27.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.515 -17.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.507  -8.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.019 -16.142   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.523 -18.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.019  -7.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.003  -9.739   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.819   2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.010   3.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.426  -3.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.309  -0.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.838  -5.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.531 -15.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.035 -18.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.027  -9.157   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.011 -10.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.434  -5.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.048   1.119   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.473   0.118   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.366  -5.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.076  -7.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.556  -3.045   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.580  -6.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.548  -1.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.125 -23.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.782   4.506   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.914  -4.215   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.908  -2.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.546  -3.610   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.621 -24.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.629 -17.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.052 -16.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.531 -11.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.589 -15.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.133 -16.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.540 -17.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.523 -10.612   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.946  -4.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -23.117 -21.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.564  -8.284   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.052  -4.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.857  -0.409   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -23.117 -17.888   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.556 -15.269   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.044 -11.485   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.792  -0.678   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.019  -3.919   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.093  -6.247   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.052  -0.426   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -20.597 -17.015   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.605 -22.254   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.068 -14.978   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.060  -5.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.060  -9.739   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -22.613 -19.343   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.052 -12.650   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.531  -3.627   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.210  -0.079   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.451  -3.342   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.085  -1.338   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.607  -3.342   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      -6.972   6.034   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -5.955  -5.961   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0     -21.101  -7.411   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0     -16.564  -0.135   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0     -20.597 -21.089   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       2.615  -2.178   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       2.111  -4.797   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0       0.094  -3.051   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0     -18.076 -16.142   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0     -22.109 -16.724   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0     -23.621 -20.507   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0     -15.556  -7.120   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0     -13.540  -4.792   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      -7.438  -1.008   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0     -14.548 -14.105   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0     -14.548 -10.030   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      -4.442  -2.178   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      -9.895  -2.866   0.000  0.00  0.00           N+0
HETATM   82  O   UNK     0     -20.597  -4.792   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -14.044   0.738   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -20.093 -18.470   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -21.101 -23.709   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -17.572 -13.523   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -17.572  -5.374   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -17.068 -10.903   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -21.101 -19.634   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -16.564 -12.358   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -13.035  -2.172   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.401   1.449   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -6.963  -3.051   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -11.504  -0.739   0.000  0.00  0.00           O+0
HETATM   95  S   UNK     0     -24.629 -25.746   0.000  0.00  0.00           S+0
HETATM   96  H   UNK     0      -3.938  -3.633   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0     -22.613 -23.418   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0     -17.572  -9.448   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -16.564  -4.210   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.276   0.190   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -24.125 -19.052   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0     -16.564 -16.433   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -13.540 -12.941   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.902   0.858   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.965  -5.134   0.000  0.00  0.00           H+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   95                                                            
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   15                                                       
CONECT    7    4   16                                                       
CONECT    8    5   17                                                       
CONECT    9    5   18                                                       
CONECT   10   11   20                                                       
CONECT   11   10   28                                                       
CONECT   12   19   29                                                       
CONECT   13   21   30                                                       
CONECT   14   22   31                                                       
CONECT   15    6   38                                                       
CONECT   16    7   38                                                       
CONECT   17    8   39                                                       
CONECT   18    9   39                                                       
CONECT   19   12   40                                                       
CONECT   20   10   44                                                       
CONECT   21   13   48                                                       
CONECT   22   14   49                                                       
CONECT   23   25   42                                                       
CONECT   24   26   43                                                       
CONECT   25   23   50                                                       
CONECT   26   24   51                                                       
CONECT   27   32   41                                                       
CONECT   28   11   64                                                       
CONECT   29   12   71                                                       
CONECT   30   13   80                                                       
CONECT   31   14   81                                                       
CONECT   32   27   95                                                       
CONECT   33   37   45                                                       
CONECT   34   38   46                                                       
CONECT   35   39   47                                                       
CONECT   36   52   72                                                       
CONECT   37    1    2   33                                                  
CONECT   38   15   16   34                                                  
CONECT   39   17   18   35                                                  
CONECT   40   19   61   65   96                                             
CONECT   41   27   53   74   97                                             
CONECT   42   23   56   75   98                                             
CONECT   43   24   55   76   99                                             
CONECT   44   20   62   77  100                                             
CONECT   45   33   57   73  101                                             
CONECT   46   34   54   78  102                                             
CONECT   47   35   58   79  103                                             
CONECT   48   21   60   80  104                                             
CONECT   49   22   59   81  105                                             
CONECT   50   25   66   82                                                  
CONECT   51   26   67   83                                                  
CONECT   52   36   73   84                                                  
CONECT   53   41   68   85                                                  
CONECT   54   46   72   86                                                  
CONECT   55   43   75   87                                                  
CONECT   56   42   79   88                                                  
CONECT   57   45   74   89                                                  
CONECT   58   47   78   90                                                  
CONECT   59   49   76   91                                                  
CONECT   60   48   77   92                                                  
CONECT   61   40   80   93                                                  
CONECT   62   44   81   94                                                  
CONECT   63   69   70   71                                                  
CONECT   64   28                                                            
CONECT   65   40                                                            
CONECT   66   50                                                            
CONECT   67   51                                                            
CONECT   68   53                                                            
CONECT   69   63                                                            
CONECT   70   63                                                            
CONECT   71   29   63                                                       
CONECT   72   36   54                                                       
CONECT   73   45   52                                                       
CONECT   74   41   57                                                       
CONECT   75   42   55                                                       
CONECT   76   43   59                                                       
CONECT   77   44   60                                                       
CONECT   78   46   58                                                       
CONECT   79   47   56                                                       
CONECT   80   30   48   61                                                  
CONECT   81   31   49   62                                                  
CONECT   82   50                                                            
CONECT   83   51                                                            
CONECT   84   52                                                            
CONECT   85   53                                                            
CONECT   86   54                                                            
CONECT   87   55                                                            
CONECT   88   56                                                            
CONECT   89   57                                                            
CONECT   90   58                                                            
CONECT   91   59                                                            
CONECT   92   60                                                            
CONECT   93   61                                                            
CONECT   94   62                                                            
CONECT   95    3   32                                                       
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  216    0
END

View in JSmol

Synonyms

Value	Source
Hypothalamic substance p	MeSH
Euler gaddum substance p	MeSH
Substance p, hypothalamic	MeSH
Euler-gaddum substance p	MeSH
Substance p, euler-gaddum	MeSH
SP(1-11)	MeSH
P, Euler-gaddum substance	MeSH
P, Hypothalamic substance	MeSH
P, Substance	MeSH

Chemical Formula

C₆₃H₉₈N₁₈O₁₃S

Average Mass

1347.6500 Da

Monoisotopic Mass

1346.72815 Da

IUPAC Name

(2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid

Traditional Name

substance P

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N

InChI Identifier

InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

InChI Key

ADNPLDHMAVUMIW-CUZNLEPHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Glutamine or derivatives
Leucine or derivatives
Methionine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Thioether
Carboximidamide
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	2.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	12.03	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	547.52 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	399.12 m³·mol⁻¹	ChemAxon
Polarizability	144.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013189

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Crofelemer

METLIN ID

Not Available

PubChem Compound

36511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Crofelemer (NP0333956)

MOL for NP0333956 (Crofelemer)

3D MOL for NP0333956 (Crofelemer)

3D SDF for NP0333956 (Crofelemer)

3D-SDF for NP0333956 (Crofelemer)

PDB for NP0333956 (Crofelemer)

3D PDB for NP0333956 (Crofelemer)

SMILES for NP0333956 (Crofelemer)

INCHI for NP0333956 (Crofelemer)

Structure for NP0333956 (Crofelemer)

3D Structure for NP0333956 (Crofelemer)