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Limonene-1,2-epoxide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Limonene-1,2-epoxide
IUPAC Name: (4R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
Molecular Formula: C9H16O2
SMILES: CC(=C)C1CCC2(C(C1)O2)C
Inchi: 1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1
Inchi Key: CCEFMUBVSUDRLG-XNWIYYODSA-N
Cas No: 203719-54-4

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 441245
Zinc: ZINC2545304
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 152.12
Molar Refractivity 44.55
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 2
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 197.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.515
Vapor Density (Air =1)
Fraction Csp3 0.89
LogP 2.52
iLOGP 2.33
XLOGP3 2.18
WLOGP 2.27
MLOGP 1.88
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.89
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.37
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.65
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) -5.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.589
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.438
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