Metabolite Zafirlukast metabolite M2

Name
Zafirlukast metabolite M2
Description
Not Available
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 505.585
Monoisotopic: 505.167141679
Chemical Formula
C27H27N3O5S
InChI Key
XZEKBYKKJYHZAZ-UHFFFAOYSA-N
InChI
InChI=1S/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)
IUPAC Name
4-[(5-acetamido-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide
SMILES
COC1=C(CC2=CN(C)C3=C2C=C(NC(C)=O)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
Reactions
Not Available
Predicted Properties
Property Value Source
Water Solubility 0.0027 mg/mL ALOGPS
logP 3.75 ALOGPS
logP 4.43 Chemaxon
logS -5.3 ALOGPS
pKa (Strongest Acidic) 4.29 Chemaxon
pKa (Strongest Basic) -4.3 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 5 Chemaxon
Hydrogen Donor Count 2 Chemaxon
Polar Surface Area 106.5 Å2 Chemaxon
Rotatable Bond Count 6 Chemaxon
Refractivity 140.54 m3·mol-1 Chemaxon
Polarizability 53.58 Å3 Chemaxon
Number of Rings 4 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five No Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
医学博士DR-like Rule Yes Chemaxon