IMPPAT Phytochemical information: 
2-Aminobutyric acid
2-Aminobutyric acid
Summary

SMILES: CCC(C(=O)O)N
InChI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey: QWCKQJZIFLGMSD-UHFFFAOYSA-N
DeepSMILES: CCCC=O)O))N
Functional groups: CC(=O)O; CN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Aminoacids
Synonymous chemical names:
2-aminobutyric acid, alpha-aminobutyric acid, aminobutyric acid
External chemical identifiers:
CID:6657; ChEMBL:CHEMBL55242; ChEBI:35621; FDASRS:8306QPJ19P; SureChEMBL:SCHEMBL23958; MolPort-001-771-110
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Aminobutyric acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
2-Aminobutyric acid
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5087
2-Aminobutyric acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.73
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2-Aminobutyric acid
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000225174PPIF856
ENSP00000226355AFM705
ENSP00000234310PPP3R1800
ENSP00000249910MBD4795
ENSP00000260970PPIG856
ENSP00000264870F13A1800
ENSP00000265171EGF800
ENSP00000266970CDK2800
ENSP00000274026CCNA2800
ENSP00000295897ALB795
ENSP00000300026PPIB837
ENSP00000303057PPIC837
ENSP00000321584IMPDH2800
ENSP00000329890DEFA5800
ENSP00000349156SIAH1800
ENSP00000351446WDR5815
ENSP00000361850PLAU862
ENSP00000362803PPIL1856
ENSP00000366902ZBTB48800
ENSP00000378323PPP3CA800
ENSP00000379138AFP705
ENSP00000379895GATM958
ENSP00000390427PPIL2752
ENSP00000419425PPIA856
ENSP00000452780B2M795
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.