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:CID_6657; ChEMBL:CHEMBL55242; ChEBI: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 103.12
Log P RDKit -0.19
Topological polar surface area (Å2) RDKit 63.32
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
2-Aminobutyric acid
Drug-likeness properties
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 0.508726
2-Aminobutyric acid
ADME 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
Number of Brenk structural alerts SwissADME 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
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000366902ZBTB48800
ENSP00000274026CCNA2800
ENSP00000300026PPIB837
ENSP00000295897ALB795
ENSP00000362803PPIL1856
ENSP00000329890DEFA5800
ENSP00000266970CDK2800
ENSP00000265171EGF800
ENSP00000264870F13A1800
ENSP00000260970PPIG856
ENSP00000249910MBD4795
ENSP00000234310PPP3R1800
ENSP00000303057PPIC837
ENSP00000226355AFM705
ENSP00000378323PPP3CA800
ENSP00000379138AFP705
ENSP00000379895GATM958
ENSP00000390427PPIL2752
ENSP00000419425PPIA856
ENSP00000452780B2M795
ENSP00000349156SIAH1800
ENSP00000351446WDR5815
ENSP00000361850PLAU862
ENSP00000225174PPIF856
ENSP00000321584IMPDH2800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.