Np mrd loader

Showing NP-Card for Fellutanine5 (NP0350943)

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Record Information
Version2.0
Created at2025-04-14 03:45:13 UTC
Updated at2025-04-14 04:00:35 UTC
NP-MRD IDNP0350943
Natural Product DOIhttps://doi.org/10.57994/3928
Secondary Accession NumbersNone
Natural Product Identification
Common NameFellutanine5
Description Based on a literature review very few articles have been published on Fellutanine5.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0350943 (Fellutanine5)


  Mrv2104 01252306112D          

 41 46  0  0  1  0            999 V2000
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -0.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -1.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23  2  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 25 40  1  0  0  0  0
 21 41  2  0  0  0  0
M  END
Download

3D MOL for NP0350943 (Fellutanine5)

Download
3D SDF for NP0350943 (Fellutanine5)

  Mrv2104 01252306112D          

 41 46  0  0  1  0            999 V2000
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -0.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -1.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23  2  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 25 40  1  0  0  0  0
 21 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C=CC=C2)C(C[C@@H]2NC(=O)[C@@H]3C[C@@]4(O)C5=CC=CC=C5N([H])[C@]4(N3C2=O)C(C)(C)C=C)=C1C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O3/c1-7-29(3,4)26-20(19-13-9-11-15-22(19)33-26)17-24-28(38)36-25(27(37)34-24)18-31(39)21-14-10-12-16-23(21)35-32(31,36)30(5,6)8-2/h7-16,24-25,33,35,39H,1-2,17-18H2,3-6H3,(H,34,37)/t24-,25-,31+,32-/m0/s1

> <INCHI_KEY>
GVSNYEKORODCDK-UVBHQQKPSA-N

> <FORMULA>
C32H36N4O3

> <MOLECULAR_WEIGHT>
524.665

> <EXACT_MASS>
524.278741035

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.66898878013823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7S,9R)-9-hydroxy-1-(2-methylbut-3-en-2-yl)-4-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_LOGP>
4.685221163666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.51203004740675

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407676115917623

> <JCHEM_PKA_STRONGEST_BASIC>
0.8269219267815409

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
152.85539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7S,9R)-9-hydroxy-1-(2-methylbut-3-en-2-yl)-4-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0350943 (Fellutanine5)
Download
PDB for NP0350943 (Fellutanine5)
HEADER    PROTEIN                                 25-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-23         0                                  
HETATM    1  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.244   2.282   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.409   1.275   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.284  -1.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.738  -0.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.002  -1.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.033  -3.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.573  -3.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.494  -3.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.064  -4.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.413  -5.442   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.230  -0.689   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      15.704  -1.135   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      13.724   0.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.185   0.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.388   2.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.131   3.401   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.671   3.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.467   2.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.664  -0.742   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.499   0.265   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.662   2.861   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.626  -1.321   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.020  -0.666   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.232  -1.976   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.280  -2.715   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.400  -3.979   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.848  -0.980   0.000  0.00  0.00           N+0
HETATM   34  H   UNK     0       2.687  -1.993   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.044  -0.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.624   2.282   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.374  -2.255   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15    6   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    4   22   41                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   40                                             
CONECT   26   25                                                            
CONECT   27   25   22   28   33                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   25                                                  
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

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3D PDB for NP0350943 (Fellutanine5)
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SMILES for NP0350943 (Fellutanine5)
[H]N1C2=C(C=CC=C2)C(C[C@@H]2NC(=O)[C@@H]3C[C@@]4(O)C5=CC=CC=C5N([H])[C@]4(N3C2=O)C(C)(C)C=C)=C1C(C)(C)C=C
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INCHI for NP0350943 (Fellutanine5)
InChI=1S/C32H36N4O3/c1-7-29(3,4)26-20(19-13-9-11-15-22(19)33-26)17-24-28(38)36-25(27(37)34-24)18-31(39)21-14-10-12-16-23(21)35-32(31,36)30(5,6)8-2/h7-16,24-25,33,35,39H,1-2,17-18H2,3-6H3,(H,34,37)/t24-,25-,31+,32-/m0/s1
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SynonymsNot Available
Chemical FormulaC32H36N4O3
Average Mass524.6650 Da
Monoisotopic Mass524.27874 Da
IUPAC Name(1S,4S,7S,9R)-9-hydroxy-1-(2-methylbut-3-en-2-yl)-4-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione
Traditional Name(1S,4S,7S,9R)-9-hydroxy-1-(2-methylbut-3-en-2-yl)-4-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione
CAS Registry NumberNot Available
SMILES
[H]N1C2=C(C=CC=C2)C(C[C@@H]2NC(=O)[C@@H]3C[C@@]4(O)C5=CC=CC=C5N([H])[C@]4(N3C2=O)C(C)(C)C=C)=C1C(C)(C)C=C
InChI Identifier
InChI=1S/C32H36N4O3/c1-7-29(3,4)26-20(19-13-9-11-15-22(19)33-26)17-24-28(38)36-25(27(37)34-24)18-31(39)21-14-10-12-16-23(21)35-32(31,36)30(5,6)8-2/h7-16,24-25,33,35,39H,1-2,17-18H2,3-6H3,(H,34,37)/t24-,25-,31+,32-/m0/s1
InChI KeyGVSNYEKORODCDK-UVBHQQKPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)lili@fjnu.edu.cnFujian Normal UniversityLi Li2025-04-14View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.69ChemAxon
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity152.86 m³·mol⁻¹ChemAxon
Polarizability57.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References