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(+)-Neomenthol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: (+)-Neomenthol
IUPAC Name: (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Molecular Formula: C6H10O3
SMILES: CC1CCC(C(C1)O)C(C)C
Inchi: 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
Inchi Key: NOOLISFMXDJSKH-UTLUCORTSA-N
Cas No: 2216-52-6

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 439263
Zinc: ZINC4228277
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.14
Mass (g/mol) 156.151
Molar Refractivity 31.03
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings 1
TPSA 46.53
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -22
Boiling Point (°C@760.00mm Hg) 95.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.032
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.44
iLOGP 1.31
XLOGP3 0.46
WLOGP -0.07
MLOGP 0.00
ESOL Log S -0.94
ESOL Solubility (mg/ml) 15.1
ESOL Solubility (mol/l) 0.116
ESOL Class: esol_class Very soluble
Ali Log S -1.01
Ali Solubility (mg/ml) 12.8
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -0.54
Silicos-IT Solubility (mg/ml) 37.6
Silicos-IT Solubility (mol/l) 0.29
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.733
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.223
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