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Verbenone

Odors

Receptor Interaction

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

General Information

Common Name: Verbenone
IUPAC Name: 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Molecular Formula: C10H20O
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
Inchi Key: DCSCXTJOXBUFGB-UHFFFAOYSA-N
Cas No: 18309-32-5

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 29025
Zinc: ZINC967600
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.27
Mass (g/mol) 150.104
Molar Refractivity 50.91
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 8.00 to 10.00
Boiling Point (°C@760.00mm Hg) 226.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.077
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.178
iLOGP 2.79
XLOGP3 2.85
WLOGP 2.75
MLOGP 2.70
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.831
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.93
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 0.96
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) -5.23
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