Metabolite Phenoxyacetic acid derivative of rosiglitazone
- Name
- Phenoxyacetic acid derivative of rosiglitazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- DZ9EYC9ZXE
- CAS number
- Not Available
- Weight
- Average: 281.284
Monoisotopic: 281.035793157 - Chemical Formula
- C12H11NO5S
- InChI Key
- SXAASESEPRXRTR-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H11NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-4,9H,5-6H2,(H,14,15)(H,13,16,17)
- IUPAC Name
- 2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}acetic acid
- SMILES
- OC(=O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1
- Reactions
- Rosiglitazone Phenoxyacetic acid derivative of rosiglitazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.7194176 predictedDarkChem Lite v0.1.0 [M-H]- 158.4944 predictedDeepCCS 1.0 (2019) [M+H]+ 175.2839176 predictedDarkChem Lite v0.1.0 [M+H]+ 160.8524 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.4166176 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.94554 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9498439
- Predicted Properties
Property Value Source Water Solubility 0.253 mg/mL ALOGPS logP 0.99 ALOGPS logP 1.27 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.52 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 67.2 m3·mol-1 Chemaxon Polarizability 26.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon