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beta-Alanine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: beta-Alanine
IUPAC Name: 3-aminopropanoic acid
Molecular Formula: C3H7NO2
SMILES: C(CN)C(=O)O
Inchi: 1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Inchi Key: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Cas No: 107-95-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 239
Zinc: ZINC4658555 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 89.09
Mass (g/mol) 89.048
Molar Refractivity 21.01
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 200.00 to 207.00
Boiling Point (°C@760.00mm Hg) 237.00 to 238.00
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.58
iLOGP 0.50
XLOGP3 -3.05
WLOGP -0.58
MLOGP -0.85
ESOL Log S 1.66
ESOL Solubility (mg/ml) 4080
ESOL Solubility (mol/l) 45.8
ESOL Class: esol_class Highly soluble
Ali Log S 2.28
Ali Solubility (mg/ml) 17100
Ali Solubility (mol/l) 192
Ali Class Highly soluble
Silicos-IT LogSw 0.40
Silicos-IT Solubility (mg/ml) 221
Silicos-IT Solubility (mol/l) 2.48
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.073
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.654
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