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Epoxyoxophorone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Epoxyoxophorone
IUPAC Name: 1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione
Molecular Formula: C11H14O3
SMILES: CC1(CC(=O)C2C(C1=O)(O2)C)C
Inchi: 1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3
Inchi Key: VOFRQXZPJRQJIW-UHFFFAOYSA-N
Cas No: 38284-11-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 3853254
Zinc: ZINC95618206
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 168.079
Molar Refractivity 53.61
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 2
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 157
Boiling Point (°C@760.00mm Hg) 263.00 to 264.00
Vapor Pressure (mmHg@25.00 °C) 0.009
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 0.712
iLOGP 2.63
XLOGP3 2.55
WLOGP 1.94
MLOGP 1.96
ESOL Log S -2.64
ESOL Solubility (mg/ml) 0.447
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.94
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.41
Silicos-IT Solubility (mg/ml) 0.07
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) -5.67
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.599
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.004
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