Metabolite Zafirlukast metabolite M5
- Name
- Zafirlukast metabolite M5
- Description
- Not Available
- Structure
Structure for Zafirlukast metabolite M5
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 591.675
Monoisotopic: 591.203921115 - Chemical Formula
- C31H33N3O7S
- InChI Key
- HZAQOSFFIGVMDH-UHFFFAOYSA-N
- InChI
- InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)
- IUPAC Name
- cyclopentyl N-[1-(hydroxymethyl)-3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1H-indol-5-yl]carbamate
- SMILES
- COC1=C(CC2=CN(CO)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 267.9192975 predictedDarkChem Lite v0.1.0 [M-H]- 228.0352 predictedDeepCCS 1.0 (2019) [M+H]+ 266.9492975 predictedDarkChem Lite v0.1.0 [M+H]+ 230.15652 predictedDeepCCS 1.0 (2019) [M+Na]+ 267.5147975 predictedDarkChem Lite v0.1.0 [M+Na]+ 236.06905 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060986
- ChemSpider
- 30778614
- ChEBI
- 184398
- ZINC
- ZINC000095618786
- Predicted Properties
Property Value Source Water Solubility 0.00178 mg/mL ALOGPS logP 4.06 ALOGPS logP 5.82 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 135.96 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 159.68 m3·mol-1 Chemaxon Polarizability 63.01 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon