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Methyl 2-methylbutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl 2-methylbutyrate
IUPAC Name: methyl 2-methylbutanoate
Molecular Formula: C6H12O2
SMILES: CCC(C)C(=O)OC
Inchi: 1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
Inchi Key: OCWLYWIFNDCWRZ-UHFFFAOYSA-N
Cas No: 868-57-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 13357
Zinc: ZINC4521669
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.084
Molar Refractivity 32.24
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 115.00 to 116.00
Vapor Pressure (mmHg@25.00 °C) 21.591
Vapor Density (Air =1) 4
Fraction Csp3 0.83
LogP 1.206
iLOGP 2.12
XLOGP3 1.52
WLOGP 1.21
MLOGP 1.27
ESOL Log S -1.32
ESOL Solubility (mg/ml) 5.56
ESOL Solubility (mol/l) 0.048
ESOL Class: esol_class Very soluble
Ali Log S -1.68
Ali Solubility (mg/ml) 2.42
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.13
Silicos-IT Solubility (mg/ml) 8.61
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.336
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.938
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