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Limonene oxide

Odors

Receptor Interaction

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

General Information

Common Name: Limonene oxide
IUPAC Name: 1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
Molecular Formula: C10H16O
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
Inchi Key: CCEFMUBVSUDRLG-UHFFFAOYSA-N
Cas No: 1195-92-2

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 91496
Zinc: ZINC968287
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 46.60
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 12.53
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 98
Vapor Pressure (mmHg@25.00 °C) 0.515
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.52
iLOGP 2.63
XLOGP3 3.20
WLOGP 2.52
MLOGP 2.30
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.281
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.13
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.01
Silicos-IT Solubility (mg/ml) 1.48
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.96
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