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Metaxalone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Metaxalone
IUPAC Name: 5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
Molecular Formula: C12H15NO3
SMILES: CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C
Inchi: 1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
Inchi Key: IMWZZHHPURKASS-UHFFFAOYSA-N
Cas No: 1665-48-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 15459
Zinc: ZINC471
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 221.25
Mass (g/mol) 221.105
Molar Refractivity 63.56
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 2
TPSA 47.56
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 122
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 4.41X10-6
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 1.791
iLOGP 2.15
XLOGP3 2.18
WLOGP 1.41
MLOGP 1.41
ESOL Log S -2.66
ESOL Solubility (mg/ml) 0.479
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.81
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.60
Silicos-IT Solubility (mg/ml) 0.05
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) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.656
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.501
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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