Metabolite Zafirlukast metabolite M1
- Name
- Zafirlukast metabolite M1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 463.549
Monoisotopic: 463.156576993 - Chemical Formula
- C25H25N3O4S
- InChI Key
- HNBZIIQASMYNPG-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H25N3O4S/c1-16-6-4-5-7-24(16)33(30,31)27-25(29)18-9-8-17(23(13-18)32-3)12-19-15-28(2)22-11-10-20(26)14-21(19)22/h4-11,13-15H,12,26H2,1-3H3,(H,27,29)
- IUPAC Name
- 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide
- SMILES
- COC1=C(CC2=CN(C)C3=C2C=C(N)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- Zafirlukast Zafirlukast metabolite M1
- Zafirlukast metabolite M1 Zafirlukast metabolite M2
- Zafirlukast metabolite M2 Zafirlukast metabolite M4
- Zafirlukast metabolite M4 Zafirlukast metabolite M3
- Zafirlukast metabolite M2 Zafirlukast metabolite M4
- Zafirlukast metabolite M1 Zafirlukast metabolite M2
- Zafirlukast Zafirlukast metabolite M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 211.3012659 predictedDarkChem Lite v0.1.0 [M-H]- 204.36382 predictedDeepCCS 1.0 (2019) [M+H]+ 212.0444659 predictedDarkChem Lite v0.1.0 [M+H]+ 206.7594 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.1467659 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.6783 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9628885
- ZINC
- ZINC000095932630
- Predicted Properties
Property Value Source Water Solubility 0.00362 mg/mL ALOGPS logP 3.77 ALOGPS logP 4.14 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.35 Chemaxon pKa (Strongest Basic) 3.44 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.42 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 130.38 m3·mol-1 Chemaxon Polarizability 49.47 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon