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2-Methylbutanoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylbutanoic acid
IUPAC Name: 2-methylbutanoic acid
Molecular Formula: C5H10O2
SMILES: CCC(C)C(=O)O
Inchi: 1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
Inchi Key: WLAMNBDJUVNPJU-UHFFFAOYSA-N
Cas No: 116-53-0

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8314
Zinc: ZINC391202
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.92
Net Charge -1
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 176.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 0.554
Vapor Density (Air =1) 3.5
Fraction Csp3 0.80
LogP 1.117
iLOGP 1.31
XLOGP3 1.18
WLOGP 1.12
MLOGP 0.89
ESOL Log S -1.08
ESOL Solubility (mg/ml) 8.41
ESOL Solubility (mol/l) 0.082
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 2.82
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.41
Silicos-IT Solubility (mg/ml) 40.1
Silicos-IT Solubility (mol/l) 0.39
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.469
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.625
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