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Menthyl isovalerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Menthyl isovalerate
IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate
Molecular Formula: C15H28O2
SMILES: CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C
Inchi: 1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3
Inchi Key: VYQSSWZYPCCBRN-UHFFFAOYSA-N
Cas No: 16409-46-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 565690
Zinc: ZINC2507853
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 240.38
Mass (g/mol) 240.209
Molar Refractivity 73.39
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 260.00 to 262.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 4.037
iLOGP 3.71
XLOGP3 5.26
WLOGP 4.04
MLOGP 3.55
ESOL Log S -4.31
ESOL Solubility (mg/ml) 0.012
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.56
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.99
Silicos-IT Solubility (mg/ml) 0.25
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.558
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.93
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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