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Caryophyllene oxide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Caryophyllene oxide
IUPAC Name: (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Molecular Formula: C13H20O
SMILES: CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Inchi: 1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
Inchi Key: NVEQFIOZRFFVFW-RGCMKSIDSA-N
Cas No: 1139-30-6

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 1742210
Zinc: ZINC2083320
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.30
Mass (g/mol) 220.183
Molar Refractivity 63.38
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 3
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 60.00 to 62.00
Boiling Point (°C@760.00mm Hg) 279.68 
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 3.936
iLOGP 3.08
XLOGP3 3.89
WLOGP 3.82
MLOGP 3.25
ESOL Log S -3.15
ESOL Solubility (mg/ml) 0.135
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.95
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.67
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.848
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.236
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 1
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