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(-)-trans-Pinocarveol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (-)-trans-Pinocarveol
IUPAC Name: (1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Molecular Formula: C15H26O
SMILES: CC1(C2CC1C(=C)C(C2)O)C
Inchi: 1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1
Inchi Key: LCYXQUJDODZYIJ-DJLDLDEBSA-N
Cas No: 547-61-5

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 1201530
Zinc: ZINC968034
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 152.12
Molar Refractivity 72.36
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 215.00 to 217.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 1.97
iLOGP 3.46
XLOGP3 3.79
WLOGP 4.23
MLOGP 3.56
ESOL Log S -3.34
ESOL Solubility (mg/ml) 0.101
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.91
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.00
Silicos-IT Solubility (mg/ml) 0.22
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) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.808
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.714
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 1
OCT2 inhibitor 0