Metabolite 6-β-Hydroxygliclazide
- Name
- 6-β-Hydroxygliclazide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 339.41
Monoisotopic: 339.125277342 - Chemical Formula
- C15H21N3O4S
- InChI Key
- VUUZEWXIRFGRFE-IACUBPJLSA-N
- InChI
- InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14+/m0/s1
- IUPAC Name
- N'-[(3aS,4R,6aR)-4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid
- SMILES
- [H][C@@]1(O)CC[C@@]2([H])CN(C[C@@]12[H])N=C(O)NS(=O)(=O)C1=CC=C(C)C=C1
- Reactions
- Gliclazide 6-β-Hydroxygliclazide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.67497 predictedDeepCCS 1.0 (2019) [M+H]+ 184.07051 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.98305 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24698279
- ChEMBL
- CHEMBL477947
- ZINC
- ZINC000040916117
- Predicted Properties
Property Value Source Water Solubility 0.776 mg/mL ALOGPS logP 0.44 ALOGPS logP 1.21 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.37 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 85.97 m3·mol-1 Chemaxon Polarizability 34.78 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 No Chemaxon