Metabolite Lumiracoxib metabolite M21
- Name
- Lumiracoxib metabolite M21
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- BWY4M9ECD7
- CAS number
- Not Available
- Weight
- Average: 309.72
Monoisotopic: 309.056799199 - Chemical Formula
- C15H13ClFNO3
- InChI Key
- PREBINJQDJNORC-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13ClFNO3/c16-11-2-1-3-12(17)15(11)18-13-5-4-9(8-19)6-10(13)7-14(20)21/h1-6,18-19H,7-8H2,(H,20,21)
- IUPAC Name
- 2-{2-[(2-chloro-6-fluorophenyl)amino]-5-(hydroxymethyl)phenyl}acetic acid
- SMILES
- OCC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
- Reactions
- Lumiracoxib Lumiracoxib metabolite M21
- Lumiracoxib metabolite M21 5-Carboxylumiracoxib (M11)
- 5-Carboxylumiracoxib (M11) Lumiracoxib metabolite M15
- Lumiracoxib metabolite M15 Lumiracoxib metabolite M16/17
- Lumiracoxib metabolite M15 Lumiracoxib metabolite M8
- 5-Carboxylumiracoxib (M11) 5-Carboxylumiracoxib glucuronide (M3)
- 5-Carboxylumiracoxib (M11) 4'-Hydroxy-5-carboxylumiracoxib (M5)
- 5-Carboxylumiracoxib (M11) Lumiracoxib metabolite M15
- Lumiracoxib metabolite M21 Lumiracoxib metabolite M9
- Lumiracoxib metabolite M21 5-Carboxylumiracoxib (M11)
- Lumiracoxib Lumiracoxib metabolite M21
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.20786 predictedDeepCCS 1.0 (2019) [M+H]+ 169.56589 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.6591 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0236 mg/mL ALOGPS logP 3.36 ALOGPS logP 3.03 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.99 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.56 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 77.69 m3·mol-1 Chemaxon Polarizability 29.56 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