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(-)-Verbenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (-)-Verbenone
IUPAC Name: (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Molecular Formula: C10H14O
SMILES: CC1=CC(=O)C2CC1C2(C)C
Inchi: 1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
Inchi Key: DCSCXTJOXBUFGB-JGVFFNPUSA-N
Cas No: 1196-01-6

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 92874
Zinc: ZINC967600
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 45.42
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 3
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 227.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.077
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.178
iLOGP 2.19
XLOGP3 2.23
WLOGP 2.18
MLOGP 2.20
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 0.9
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.12
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) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.753
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.621
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