Metabolite Lumiracoxib metabolite M2
- Name
- Lumiracoxib metabolite M2
- Description
- Not Available
- Structure
Structure for Lumiracoxib metabolite M2
- Synonyms
- Not Available
- UNII
- 82NR9Q9K3J
- CAS number
- Not Available
- Weight
- Average: 419.766
Monoisotopic: 418.987792935 - Chemical Formula
- C15H11ClFNO8S
- InChI Key
- NDKGEYRNJBCHHS-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11ClFNO8S/c16-10-5-9(26-27(23,24)25)6-11(17)14(10)18-12-2-1-7(15(21)22)3-8(12)4-13(19)20/h1-3,5-6,18H,4H2,(H,19,20)(H,21,22)(H,23,24,25)
- IUPAC Name
- 3-(carboxymethyl)-4-{[2-chloro-6-fluoro-4-(sulfooxy)phenyl]amino}benzoic acid
- SMILES
- OC(=O)CC1=CC(=CC=C1NC1=C(Cl)C=C(OS(O)(=O)=O)C=C1F)C(O)=O
- Reactions
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- 4'-hydroxylumiracoxib (M23) 4'-Carboxylumiracoxib glucuronide (M22)
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M25
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M9
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.42775 predictedDeepCCS 1.0 (2019) [M+H]+ 188.90625 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.40788 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0269 mg/mL ALOGPS logP 0.87 ALOGPS logP 0.41 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) -2.9 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.23 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 90.1 m3·mol-1 Chemaxon Polarizability 36.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon