Metabolite Methylhydroxygliclazide
- Name
- Methylhydroxygliclazide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 22WWT9N6C3
- CAS number
- Not Available
- Weight
- Average: 339.41
Monoisotopic: 339.125277342 - Chemical Formula
- C15H21N3O4S
- InChI Key
- IHCHVBQHVIUSTM-BETUJISGSA-N
- InChI
- InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+
- IUPAC Name
- N'-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-N-[4-(hydroxymethyl)benzenesulfonyl]carbamimidic acid
- SMILES
- [H][C@@]12CCC[C@]1([H])CN(C2)N=C(O)NS(=O)(=O)C1=CC=C(CO)C=C1
- Reactions
- Gliclazide Methylhydroxygliclazide
- Methylhydroxygliclazide Carboxygliclazide
- Gliclazide Methylhydroxygliclazide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.27899 predictedDeepCCS 1.0 (2019) [M+H]+ 180.637 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.10976 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24699268
- ChEMBL
- CHEMBL478125
- ZINC
- ZINC000003651513
- Predicted Properties
Property Value Source Water Solubility 0.517 mg/mL ALOGPS logP 0.57 ALOGPS logP 1.27 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 2.31 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 3 Chemaxon Refractivity 86.17 m3·mol-1 Chemaxon Polarizability 34.75 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