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(-)-Menthyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (-)-Menthyl isobutyrate
IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-methylpropanoate
Molecular Formula: C14H26O2
SMILES: CC1CCC(C(C1)OC(=O)C(C)C)C(C)C
Inchi: 1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3
Inchi Key: CSZKNSMAMITXAD-UHFFFAOYSA-N
Cas No: 68366-65-4

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 109319
Zinc: ZINC6030982
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 226.36
Mass (g/mol) 226.193
Molar Refractivity 68.58
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 253.00
Vapor Pressure (mmHg@25.00 °C) 0.019
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 3.646
iLOGP 3.43
XLOGP3 5.04
WLOGP 3.65
MLOGP 3.30
ESOL Log S -4.15
ESOL Solubility (mg/ml) 0.016
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.33
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.58
Silicos-IT Solubility (mg/ml) 0.59
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) -4.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.72
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.048
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