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Limonene dioxide

Odors

Receptor Interaction

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

General Information

Common Name: Limonene dioxide
IUPAC Name: 1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Molecular Formula: C10H16O2
SMILES: CC12CCC(CC1O2)C3(CO3)C
Inchi: 1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
Inchi Key: RBHIUNHSNSQJNG-UHFFFAOYSA-N
Cas No: 96-08-2

Functional Group

Bicyclic
Ethers

Drug Likeness

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

Cross References

PubChem: 232703
Zinc: ZINC4579010
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.115
Molar Refractivity 46.09
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 3
TPSA 25.06
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 242
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1) 7.4
Fraction Csp3 1.00
LogP 1.733
iLOGP 2.53
XLOGP3 1.15
WLOGP 1.73
MLOGP 1.52
ESOL Log S -1.54
ESOL Solubility (mg/ml) 4.83
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.27
Ali Solubility (mg/ml) 9.02
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.86
Silicos-IT Solubility (mg/ml) 2.34
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) -6.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.812
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.403
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