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P-Mentha-2,8-dien-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: P-Mentha-2,8-dien-1-ol
IUPAC Name: 1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
Molecular Formula: C10H16O
SMILES: CC(=C)C1CCC(C=C1)(C)O
Inchi: 1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3
Inchi Key: MKPMHJQMNACGDI-UHFFFAOYSA-N
Cas No: 22771-44-4

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 155626
Zinc: ZINC5158342
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 48.32
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 247.00 to 251.00
Vapor Pressure (mmHg@25.00 °C) 0.029
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 2.28
iLOGP 2.43
XLOGP3 2.40
WLOGP 2.28
MLOGP 2.20
ESOL Log S -2.23
ESOL Solubility (mg/ml) 0.897
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.47
Ali Solubility (mg/ml) 0.52
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.47
Silicos-IT Solubility (mg/ml) 5.21
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.839
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