Metabolite Lumiracoxib metabolite M9
- Name
- Lumiracoxib metabolite M9
- Description
- Not Available
- Structure
Structure for Lumiracoxib metabolite M9
- Synonyms
- Not Available
- UNII
- G85W714FFV
- CAS number
- Not Available
- Weight
- Average: 325.719
Monoisotopic: 325.051713821 - Chemical Formula
- C15H13ClFNO4
- InChI Key
- CTTBSLWMGLKKJO-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13ClFNO4/c16-11-5-10(20)6-12(17)15(11)18-13-2-1-8(7-19)3-9(13)4-14(21)22/h1-3,5-6,18-20H,4,7H2,(H,21,22)
- IUPAC Name
- 2-{2-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]-5-(hydroxymethyl)phenyl}acetic acid
- SMILES
- OCC1=CC=C(NC2=C(Cl)C=C(O)C=C2F)C(CC(O)=O)=C1
- 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 Lumiracoxib metabolite M21
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.31203 predictedDeepCCS 1.0 (2019) [M+H]+ 172.67003 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.76317 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0587 mg/mL ALOGPS logP 3.43 ALOGPS logP 2.73 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon pKa (Strongest Basic) -0.37 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 89.79 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 79.67 m3·mol-1 Chemaxon Polarizability 30.58 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