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Showing NP-Card for 4-Acetamidobutanoic acid (NP0001154)

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Record Information
Version2.0
Created at2006-08-13 03:12:33 UTC
Updated at2025-02-11 15:48:41 UTC
NP-MRD IDNP0001154
Natural Product DOIhttps://doi.org/10.57994/2859
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Acetamidobutanoic acid
Description4-Acetamidobutanoic acid, also known as 4-acetamidobutanoate or N-acetyl-4-aminobutyric acid, is a member of the class of compounds known as gamma amino acids and derivatives. These compounds are amino acids having an -NH2 group attached to the gamma carbon atom. 4-Acetamidobutanoic acid is soluble in water. 4-Acetamidobutanoic acid can be found in a number of food items such as Rubus species (blackberry, raspberry), cassava, pepper (Capsicum frutescens), and napa cabbage, which makes 4-acetamidobutanoic acid a potential biomarker for the consumption of these food products. 4-Acetamidobutanoic acid can be found in blood, feces, and urine, as well as in human prostate tissue. 4-Acetamidobutanoic acid exists in all eukaryotes, ranging from yeast to humans. 4-Acetamidobutanoic acid is a GABA derivative, a product of the urea cycle and the metabolism of amino groups, and the product of NAD-linked aldehyde dehydrogenase (EC 1.2.1.3) (KEGG).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001154 (4-Acetamidobutanoic acid)


  Mrv1652305261923592D          

 10  9  0  0  0  0            999 V2000
   14.8624  -12.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -13.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479  -14.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4336  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5769  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0001154 (4-Acetamidobutanoic acid)

HMDB0003681
     RDKit          3D
4-Acetamidobutanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8716    0.0926    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.0263   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.0930   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.0670    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.1853   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.2094    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.3329    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.7329   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.7610   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    0.6050   -1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.5409   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.1850    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    1.1598    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.0123    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.7027   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.1293   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.6253    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.1411    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.4011    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.2897   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.0661   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0001154 (4-Acetamidobutanoic acid)


  Mrv1652305261923592D          

 10  9  0  0  0  0            999 V2000
   14.8624  -12.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -13.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479  -14.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4336  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5769  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
UZTFMUBKZQVKLK-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.804365904567206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamidobutanoic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.8029550126666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.836012565504998

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.487596339175342

> <JCHEM_PKA_STRONGEST_BASIC>
-1.41646231112734

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
34.901599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidobutyrate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001154 (4-Acetamidobutanoic acid)

HMDB0003681
     RDKit          3D
4-Acetamidobutanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8716    0.0926    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.0263   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.0930   -1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.0670    0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.1853   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.2094    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624   -0.3329    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.7329   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.7610   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    0.6050   -1.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.5409   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.1850    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    1.1598    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.0123    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.7027   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.1293   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.6253    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.1411    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.4011    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.2897   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.0661   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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PDB for NP0001154 (4-Acetamidobutanoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      27.743 -23.825   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.741 -25.365   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.075 -27.675   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      26.409 -26.135   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      23.742 -26.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.076 -25.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.409 -25.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.743 -25.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.075 -26.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.077 -26.135   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    6    8                                                       
CONECT    5    6    7                                                       
CONECT    6    4    5                                                       
CONECT    7    5    9                                                       
CONECT    8    1    4   10                                                  
CONECT    9    2    3    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for NP0001154 (4-Acetamidobutanoic acid)

COMPND    HMDB0003681
HETATM    1  C1  UNL     1       3.872   0.093   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.526  -0.026  -0.471  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.391  -0.093  -1.715  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.379  -0.067   0.358  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.048  -0.185  -0.224  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.018  -0.209   0.846  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.362  -0.333   0.242  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.785   0.733  -0.663  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.139   1.761  -0.977  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.046   0.605  -1.252  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.574  -0.541  -0.470  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.902  -0.185   1.178  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.220   1.160   0.064  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.487  -0.012   1.389  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.098   0.703  -0.846  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.048  -1.129  -0.816  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.903   0.625   1.559  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.862  -1.141   1.467  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.131  -0.401   1.059  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.375  -1.290  -0.358  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.727  -0.066  -0.995  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9    9   10
CONECT   10   21
END
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SMILES for NP0001154 (4-Acetamidobutanoic acid)

CC(=O)NCCCC(O)=O
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INCHI for NP0001154 (4-Acetamidobutanoic acid)

InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
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View in JSmolView NMR Assignments
Synonyms
ValueSource
4-Acetamidobutyric acidChEBI
N-Acetyl-4-aminobutanoic acidChEBI
N-Acetyl-4-aminobutyric acidChEBI
N4-Acetylaminobutanoic acidChEBI
N4-AcetylaminobutanoateKegg
4-AcetamidobutyrateGenerator
N-Acetyl-4-aminobutanoateGenerator
N-Acetyl-4-aminobutyrateGenerator
4-AcetamidobutanoateGenerator
4-(Acetylamino)butanoateHMDB
4-(Acetylamino)butanoic acidHMDB
N-Acetyl-gabaHMDB
N-Acetyl-gamma-amino-N-butyric acidHMDB
N-Acetyl-gamma-aminobutyrateHMDB
4-Acetamidobutanoic acidGenerator
Chemical FormulaC6H11NO3
Average Mass145.1564 Da
Monoisotopic Mass145.07389 Da
IUPAC Name4-acetamidobutanoic acid
Traditional Name4-acetamidobutyrate
CAS Registry Number3025-96-5
SMILES
CC(=O)NCCCC(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
InChI KeyUZTFMUBKZQVKLK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 800, CD3OD, simulated)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Medicago sativaLOTUS Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
Pandanus amaryllifoliusKNApSAcK Database
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Straight chain fatty acid
  • Fatty acid
  • Fatty acyl
  • Carboximidic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility196600 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility19.9 g/LALOGPS
logP-0.48ALOGPS
logP-0.8ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.9 m³·mol⁻¹ChemAxon
Polarizability14.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003681
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030481
KNApSAcK IDC00053526
Chemspider ID17180
KEGG Compound IDC02946
BioCyc IDNot Available
BiGG ID1446095
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18189
PDB IDNot Available
ChEBI ID17645
Good Scents IDrw1904121
References
General References