Metabolite Pioglitazone metabolite M-III
- Name
- Pioglitazone metabolite M-III
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- S7979UT55L
- CAS number
- Not Available
- Weight
- Average: 370.422
Monoisotopic: 370.098727764 - Chemical Formula
- C19H18N2O4S
- InChI Key
- JMLKLMFMQRAJNI-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H18N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11,17H,8-10H2,1H3,(H,21,23,24)
- IUPAC Name
- 5-({4-[2-(5-acetylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
- SMILES
- CC(=O)C1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
- Reactions
- Pioglitazone Pioglitazone metabolite M-IV
- Pioglitazone metabolite M-IV Pioglitazone metabolite M-III
- Pioglitazone metabolite M-IV Pioglitazone metabolite M-XI
- Pioglitazone Pioglitazone metabolite M-IV
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.6088416 predictedDarkChem Lite v0.1.0 [M-H]- 183.49037 predictedDeepCCS 1.0 (2019) [M+H]+ 195.7335416 predictedDarkChem Lite v0.1.0 [M+H]+ 185.99162 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.8124416 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.22182 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4372749
- ChEMBL
- CHEMBL1268
- Predicted Properties
Property Value Source Water Solubility 0.014 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.17 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 6.61 Chemaxon pKa (Strongest Basic) 4.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.36 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 98.15 m3·mol-1 Chemaxon Polarizability 38.49 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