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Humulene epoxide

Odors

Receptor Interaction

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

General Information

Common Name: Humulene epoxide
IUPAC Name: (4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Molecular Formula: C13H20O2
SMILES: CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
Inchi: 1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
Inchi Key: RKQDKXOBRXTSFS-PIHCAMFYSA-N
Cas No: 19888-33-6

Functional Group

Cyclic
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 5352470
Zinc: ZINC12153507
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.30
Mass (g/mol) 220.183
Molar Refractivity 61.00
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 29.60
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 282.00 to 283.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.77
LogP 4.247
iLOGP 2.83
XLOGP3 1.97
WLOGP 2.87
MLOGP 2.11
ESOL Log S -2.24
ESOL Solubility (mg/ml) 1.2
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 1.26
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.84
Silicos-IT Solubility (mg/ml) 0.3
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) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.116
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.7
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