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1-Menthyl methyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Menthyl methyl ether
IUPAC Name: 2-methoxy-4-methyl-1-propan-2-ylcyclohexane
Molecular Formula: C11H22O
SMILES: CC1CCC(C(C1)OC)C(C)C
Inchi: 1S/C11H22O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h8-11H,5-7H2,1-4H3
Inchi Key: JDGJLPHFRJNJMN-UHFFFAOYSA-N
Cas No: 1565-76-0

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 102648
Zinc: ZINC4429364
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.29
Mass (g/mol) 170.167
Molar Refractivity 53.96
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 191.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.713
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.094
iLOGP 2.96
XLOGP3 3.94
WLOGP 3.09
MLOGP 2.74
ESOL Log S -3.25
ESOL Solubility (mg/ml) 0.097
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.83
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 1.11
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.54
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.007
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.591
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