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1-p-Menthene-8-thiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-p-Menthene-8-thiol
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol
Molecular Formula: C10H18S
SMILES: CC1=CCC(CC1)C(C)(C)S
Inchi: 1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Inchi Key: ZQPCOAKGRYBBMR-UHFFFAOYSA-N
Cas No: 71159-90-5

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 6427135
Zinc: ZINC14588868
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.31
Mass (g/mol) 170.113
Molar Refractivity 55.56
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 37.00 @ 0.10 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.105
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 3.441
iLOGP 2.70
XLOGP3 4.36
WLOGP 3.44
MLOGP 3.37
ESOL Log S -3.58
ESOL Solubility (mg/ml) 0.045
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.89
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.71
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) -4.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.599
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.039
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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