Metabolite N-Desmethyl-ortho-hydroxy rosiglitazone
- Name
- N-Desmethyl-ortho-hydroxy rosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4M9C7Y2OLR
- CAS number
- Not Available
- Weight
- Average: 359.4
Monoisotopic: 359.093976737 - Chemical Formula
- C17H17N3O4S
- InChI Key
- GWVBGLUFILBNNY-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)
- IUPAC Name
- 5-[(4-{2-[(3-hydroxypyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
- SMILES
- OC1=C(NCCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=CC=C1
- Reactions
- Rosiglitazone N-Desmethylrosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- N-Desmethyl-ortho-hydroxy rosiglitazone N-Desmethyl-ortho-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-para-hydroxy rosiglitazone
- N-Desmethyl-para-hydroxy rosiglitazone N-Desmethyl para-O-sulfate rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl glucuronide rosiglitazone
- N-Desmethylrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- Rosiglitazone ortho-Hydroxyrosiglitazone
- ortho-Hydroxyrosiglitazone N-Desmethyl-ortho-hydroxy rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Glucuronide rosiglitazone
- ortho-Hydroxyrosiglitazone ortho-O-Sulfate rosiglitazone
- Rosiglitazone N-Desmethylrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.1776764 predictedDarkChem Lite v0.1.0 [M-H]- 180.1556 predictedDeepCCS 1.0 (2019) [M+H]+ 194.2542764 predictedDarkChem Lite v0.1.0 [M+H]+ 182.62315 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.4028764 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.51985 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060836
- ChemSpider
- 32702400
- ChEBI
- 169381
- Predicted Properties
Property Value Source Water Solubility 0.0674 mg/mL ALOGPS logP 2.33 ALOGPS logP 1.41 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.39 Chemaxon pKa (Strongest Basic) 7.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.55 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 95.54 m3·mol-1 Chemaxon Polarizability 36.86 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