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beta-Caryophyllene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Caryophyllene
IUPAC Name: (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Molecular Formula: C15H24
SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
Inchi: 1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
Inchi Key: NPNUFJAVOOONJE-GFUGXAQUSA-N
Cas No: 87-44-5

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 5281515
Zinc: ZINC8234282
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 204.188
Molar Refractivity 72.32
Net Charge
HBD
HBA 0
Rt Bonds 6
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 256.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 4.725
iLOGP 3.89
XLOGP3 6.12
WLOGP 5.20
MLOGP 4.84
ESOL Log S -4.57
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.90
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.37
Silicos-IT Solubility (mg/ml) 0.09
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.832
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.366
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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