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beta-Cubebene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Cubebene
IUPAC Name: (1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-propan-2-yltricyclo[4.4.0.01,5]decane
Molecular Formula: C15H24
SMILES: CC1CCC(C2C13C2C(=C)CC3)C(C)C
Inchi: 1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
Inchi Key: FSRZGYRCMPZNJF-KHMAMNHCSA-N
Cas No: 13744-15-5

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 93081
Zinc: ZINC968470
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 204.188
Molar Refractivity 67.14
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 3
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 59.00 to 61.00
Boiling Point (°C@760.00mm Hg) 283.00 to 285.00
Vapor Pressure (mmHg@25.00 °C) 0.014
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 4.271
iLOGP 3.39
XLOGP3 4.71
WLOGP 4.27
MLOGP 5.65
ESOL Log S -4.01
ESOL Solubility (mg/ml) 0.02
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.44
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.32
Silicos-IT Solubility (mg/ml) 0.1
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.788
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.946
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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