Metabolite Zafirlukast metabolite M8
- Name
- Zafirlukast metabolite M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 561.649
Monoisotopic: 561.193356429 - Chemical Formula
- C30H31N3O6S
- InChI Key
- FJVVJMGKCIJNGX-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H31N3O6S/c1-19-7-3-6-10-28(19)40(36,37)33-29(34)21-12-11-20(27(16-21)38-2)15-22-18-31-26-14-13-23(17-25(22)26)32-30(35)39-24-8-4-5-9-24/h3,6-7,10-14,16-18,24,31H,4-5,8-9,15H2,1-2H3,(H,32,35)(H,33,34)
- IUPAC Name
- cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1H-indol-5-yl]carbamate
- SMILES
- COC1=C(CC2=CNC3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- Zafirlukast Zafirlukast metabolite M5
- Zafirlukast metabolite M5 Zafirlukast metabolite M8
- Zafirlukast metabolite M8 Zafirlukast metabolite M3
- Zafirlukast metabolite M5 Zafirlukast metabolite M8
- Zafirlukast Zafirlukast metabolite M5
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.39394 predictedDeepCCS 1.0 (2019) [M+H]+ 223.78712 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.69974 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0249902
- ChemSpider
- 23171613
- BindingDB
- 50071640
- ChEMBL
- CHEMBL1048
- ZINC
- ZINC000026490897
- Predicted Properties
Property Value Source Water Solubility 0.000197 mg/mL ALOGPS logP 4.39 ALOGPS logP 6.18 Chemaxon logS -6.4 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.59 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 153.68 m3·mol-1 Chemaxon Polarizability 59.88 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