Metabolite Lumiracoxib metabolite M4/M6
- Name
- Lumiracoxib metabolite M4/M6
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 401.751
Monoisotopic: 400.977228249 - Chemical Formula
- C15H9ClFNO7S
- InChI Key
- YMUCSRFAMQITFI-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H9ClFNO7S/c16-10-5-9(25-26(22,23)24)6-11(17)14(10)18-12-2-1-7(15(20)21)3-8(12)4-13(18)19/h1-3,5-6H,4H2,(H,20,21)(H,22,23,24)
- IUPAC Name
- 1-[2-chloro-6-fluoro-4-(sulfooxy)phenyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
- SMILES
- OC(=O)C1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(OS(O)(=O)=O)C=C1F
- Reactions
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- 4'-hydroxylumiracoxib (M23) 4'-Carboxylumiracoxib glucuronide (M22)
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M25
- Lumiracoxib metabolite M25 Lumiracoxib metabolite M25 glucuronide (M20)
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M9
- Lumiracoxib metabolite M9 4'-Hydroxy-5-carboxylumiracoxib (M5)
- 4'-Hydroxy-5-carboxylumiracoxib (M5) Lumiracoxib metabolite M2
- 4'-Hydroxy-5-carboxylumiracoxib (M5) Lumiracoxib metabolite M8
- Lumiracoxib metabolite M8 Lumiracoxib metabolite M4/M6
- Lumiracoxib metabolite M8 Lumiracoxib metabolite M10
- Lumiracoxib metabolite M8 Hydroxylumiracoxib metabolite M8 (M12)
- Hydroxylumiracoxib metabolite M8 (M12) Lumiracoxib metabolite M12 glucuronide (M13)
- Lumiracoxib metabolite M9 4'-Hydroxy-5-carboxylumiracoxib (M5)
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.80423 predictedDeepCCS 1.0 (2019) [M+H]+ 182.16222 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.726 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0322 mg/mL ALOGPS logP 0.65 ALOGPS logP 2.22 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) -3 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 121.21 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.73 m3·mol-1 Chemaxon Polarizability 34.51 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