metaxalone   

GtoPdb Ligand ID: 7609

Synonyms: AHR-438 | Skelaxin®
metaxalone is an approved drug (FDA (1962))
Compound class: Synthetic organic
Comment: Metaxalone is a racemic mixture of two enantiomers; R-metaxalone and S-metaxalone. We show the non-stereo structure to represent the mixture.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 47.56
Molecular weight 221.11
XLogP 2.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NCC(O1)COc1cc(C)cc(c1)C
Isomeric SMILES O=C1NCC(O1)COc1cc(C)cc(c1)C
InChI 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
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1962))
IUPAC Name
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
International Nonproprietary Names
INN number INN
1027 metaxalone
Synonyms
AHR-438 | Skelaxin®
Database Links
CAS Registry No. 665-48-1
ChEMBL Ligand CHEMBL1079604
DrugBank Ligand DB00660
DrugCentral Ligand 1722
GtoPdb PubChem SID 223365944
PubChem CID 15459
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Wikipedia Metaxalone