Metabolite Lumiracoxib glucuronide (M24)
- Name
- Lumiracoxib glucuronide (M24)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 469.845
Monoisotopic: 469.093972565 - Chemical Formula
- C21H21ClFNO8
- InChI Key
- GEVZOJTWMGGTTK-DAZJWRSOSA-N
- InChI
- InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[(2-{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
- Reactions
- Lumiracoxib Lumiracoxib glucuronide (M24)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.34438 predictedDeepCCS 1.0 (2019) [M+H]+ 200.51134 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.77547 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.25 mg/mL ALOGPS logP 2.39 ALOGPS logP 2.36 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 145.55 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.21 m3·mol-1 Chemaxon Polarizability 43.8 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 Yes Chemaxon