Metabolite ortho-Hydroxyrosiglitazone
- Name
- ortho-Hydroxyrosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 373.426
Monoisotopic: 373.109626801 - Chemical Formula
- C18H19N3O4S
- InChI Key
- KQXWMUFVDAFGPU-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N3O4S/c1-21(16-14(22)3-2-8-19-16)9-10-25-13-6-4-12(5-7-13)11-15-17(23)20-18(24)26-15/h2-8,15,22H,9-11H2,1H3,(H,20,23,24)
- IUPAC Name
- 4-hydroxy-5-[(4-{2-[(3-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one
- SMILES
- CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=C(O)C=CC=N1
- Reactions
- Rosiglitazone ortho-Hydroxyrosiglitazone
- ortho-Hydroxyrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Glucuronide rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Sulfate rosiglitazone
- Rosiglitazone ortho-Hydroxyrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.967312 predictedDarkChem Lite v0.1.0 [M-H]- 182.56541 predictedDeepCCS 1.0 (2019) [M+H]+ 188.746412 predictedDarkChem Lite v0.1.0 [M+H]+ 184.92342 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.562912 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.69547 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061105
- ChemSpider
- 35031847
- Predicted Properties
Property Value Source Water Solubility 0.132 mg/mL ALOGPS logP 2.71 ALOGPS logP 1.43 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 3.03 Chemaxon pKa (Strongest Basic) 7.63 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.25 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.09 m3·mol-1 Chemaxon Polarizability 38.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon