Metabolite Lumiracoxib metabolite M25 glucuronide (M20)
- Name
- Lumiracoxib metabolite M25 glucuronide (M20)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 467.829
Monoisotopic: 467.078322501 - Chemical Formula
- C21H19ClFNO8
- InChI Key
- SETAFJOLASRPRK-DAZJWRSOSA-N
- InChI
- InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-2,3-dihydro-1H-indol-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=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 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.41774 predictedDeepCCS 1.0 (2019) [M+H]+ 197.31314 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.20575 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.305 mg/mL ALOGPS logP 1.13 ALOGPS logP 1.6 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 136.76 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.53 m3·mol-1 Chemaxon Polarizability 43.46 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon