Metabolite N-Desmethylrosiglitazone
- Name
- N-Desmethylrosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Y40U7LI0AG
- CAS number
- Not Available
- Weight
- Average: 343.4
Monoisotopic: 343.099062115 - Chemical Formula
- C17H17N3O3S
- InChI Key
- ZJQTVMXUIGXRMR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3O3S/c21-16-14(24-17(22)20-16)11-12-4-6-13(7-5-12)23-10-9-19-15-3-1-2-8-18-15/h1-8,14H,9-11H2,(H,18,19)(H,20,21,22)
- IUPAC Name
- 4-hydroxy-5-[(4-{2-[(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one
- SMILES
- OC1=NC(=O)SC1CC1=CC=C(OCCNC2=CC=CC=N2)C=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 N-Desmethylrosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.0842729 predictedDarkChem Lite v0.1.0 [M-H]- 193.4235729 predictedDarkChem Lite v0.1.0 [M-H]- 171.10353 predictedDeepCCS 1.0 (2019) [M+H]+ 193.6129729 predictedDarkChem Lite v0.1.0 [M+H]+ 193.9578729 predictedDarkChem Lite v0.1.0 [M+H]+ 173.46153 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.7875729 predictedDarkChem Lite v0.1.0 [M+Na]+ 192.9871729 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.57878 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060980
- ChemSpider
- 10172795
- ChEBI
- 172565
- Predicted Properties
Property Value Source Water Solubility 0.0632 mg/mL ALOGPS logP 2.54 ALOGPS logP 1.15 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 4.03 Chemaxon pKa (Strongest Basic) 6.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.81 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 93.88 m3·mol-1 Chemaxon Polarizability 35.98 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