Metabolite Lumiracoxib metabolite M8
- Name
- Lumiracoxib metabolite M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JI2MD54A2N
- CAS number
- Not Available
- Weight
- Average: 321.688
Monoisotopic: 321.020413693 - Chemical Formula
- C15H9ClFNO4
- InChI Key
- LFXDWINKKUWAOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H9ClFNO4/c16-10-5-9(19)6-11(17)14(10)18-12-2-1-7(15(21)22)3-8(12)4-13(18)20/h1-3,5-6,19H,4H2,(H,21,22)
- IUPAC Name
- 1-(2-chloro-6-fluoro-4-hydroxyphenyl)-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(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 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 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.33235 predictedDeepCCS 1.0 (2019) [M+H]+ 166.69034 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.29352 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0773 mg/mL ALOGPS logP 3.24 ALOGPS logP 2.69 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon pKa (Strongest Basic) -5.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.84 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.74 m3·mol-1 Chemaxon Polarizability 29.23 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