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2-Methylhexanoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylhexanoic acid
IUPAC Name: 2-methylhexanoic acid
Molecular Formula: C7H14O2
SMILES: CCCCC(C)C(=O)O
Inchi: 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
Inchi Key: CVKMFSAVYPAZTQ-UHFFFAOYSA-N
Cas No: 4536-23-6

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 20653
Zinc: ZINC2037749
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.18
Mass (g/mol) 130.099
Molar Refractivity 37.53
Net Charge -1
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 209.00 to 210.00
Vapor Pressure (mmHg@25.00 °C) 0.058
Vapor Density (Air =1) >1
Fraction Csp3 0.86
LogP 1.897
iLOGP 1.82
XLOGP3 2.34
WLOGP 1.90
MLOGP 1.63
ESOL Log S -1.86
ESOL Solubility (mg/ml) 1.81
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.25
Silicos-IT Solubility (mg/ml) 7.25
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.882
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.391
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