Metabolite Lumiracoxib metabolite M25
- Name
- Lumiracoxib metabolite M25
- Description
- Not Available
- Structure
Structure for Lumiracoxib metabolite M25
- Synonyms
- Not Available
- UNII
- B4RZ5Y4TJO
- CAS number
- Not Available
- Weight
- Average: 291.705
Monoisotopic: 291.046234513 - Chemical Formula
- C15H11ClFNO2
- InChI Key
- RVWXBXJNQUDTIJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11ClFNO2/c1-8-2-3-13-9(4-8)5-14(20)18(13)15-11(16)6-10(19)7-12(15)17/h2-4,6-7,19H,5H2,1H3
- IUPAC Name
- 1-(2-chloro-6-fluoro-4-hydroxyphenyl)-5-methyl-2,3-dihydro-1H-indol-2-one
- SMILES
- CC1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(O)C=C1F
- 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]- 161.62563 predictedDeepCCS 1.0 (2019) [M+H]+ 163.98363 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.07677 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.075 mg/mL ALOGPS logP 4.06 ALOGPS logP 3.55 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 7.84 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 40.54 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 74.52 m3·mol-1 Chemaxon Polarizability 28.11 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