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(-)-Perillyl alcohol

Odors

Receptor Interaction

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

General Information

Common Name: (-)-Perillyl alcohol
IUPAC Name: [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
Molecular Formula: C10H14O
SMILES: CC(=C)C1CCC(=CC1)CO
Inchi: 1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
Inchi Key: NDTYTMIUWGWIMO-SNVBAGLBSA-N
Cas No: 18457-55-1

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 369312
Zinc: ZINC3861538
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 152.12
Molar Refractivity 47.32
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 241.00 to 242.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.281
iLOGP 2.31
XLOGP3 2.24
WLOGP 2.63
MLOGP 2.10
ESOL Log S -2.18
ESOL Solubility (mg/ml) 0.987
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.23
Ali Solubility (mg/ml) 0.88
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.66
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) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.466
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.98
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