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gamma-Aminobutyric acid

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: gamma-Aminobutyric acid
IUPAC Name: 4-aminobutanoic acid
Molecular Formula: C4H9NO2
SMILES: C(CC(=O)O)CN
Inchi: 1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Inchi Key: BTCSSZJGUNDROE-UHFFFAOYSA-N
Cas No: 56-12-2

Functional Group

Acid
Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 119
Zinc: ZINC1532620
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 103.12
Mass (g/mol) 103.063
Molar Refractivity 25.82
Net Charge
HBD 2
HBA 3
Rt Bonds 3
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 203
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP -0.19
iLOGP 0.72
XLOGP3 -3.17
WLOGP -0.19
MLOGP -0.39
ESOL Log S 1.72
ESOL Solubility (mg/ml) 5360
ESOL Solubility (mol/l) 52
ESOL Class: esol_class Highly soluble
Ali Log S 2.41
Ali Solubility (mg/ml) 264
Ali Solubility (mol/l) 256
Ali Class Highly soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 95.1
Silicos-IT Solubility (mol/l) 0.92
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.353
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.775
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0