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Zingiberenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Zingiberenol
IUPAC Name: 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol
Molecular Formula: C7H9NO
SMILES: CC(CCC=C(C)C)C1CCC(C=C1)(C)O
Inchi: 1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3
Inchi Key: VVCHIOKYQRUBED-UHFFFAOYSA-N
Cas No: 58334-55-7

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 13213649
Zinc: ZINC13377373
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.15
Mass (g/mol) 222.198
Molar Refractivity 35.95
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 32.86
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 4.086
iLOGP 1.35
XLOGP3 1.13
WLOGP 1.53
MLOGP 0.17
ESOL Log S -1.66
ESOL Solubility (mg/ml) 2.69
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -1.41
Ali Solubility (mg/ml) 4.75
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.64
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.038
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.044
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0