Metabolite 6-Carboxy-etoricoxib
- Name
- 6-Carboxy-etoricoxib
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3G75T52B7D
- CAS number
- Not Available
- Weight
- Average: 388.825
Monoisotopic: 388.028455311 - Chemical Formula
- C18H13ClN2O4S
- InChI Key
- QIHJKHCGJLIAGS-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H13ClN2O4S/c1-26(24,25)14-5-2-11(3-6-14)15-8-13(19)10-21-17(15)12-4-7-16(18(22)23)20-9-12/h2-10H,1H3,(H,22,23)
- IUPAC Name
- 5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridine]-6'-carboxylic acid
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(C=C1)C(O)=O
- Reactions
- Etoricoxib 6-Hydroxymethyletoricoxib
- 6-Hydroxymethyletoricoxib 6-Hydroxymethyletoricoxib 1'-N'-oxide
- 6-Hydroxymethyletoricoxib 6-Carboxy-etoricoxib
- 6-Hydroxymethyletoricoxib 6-Hydroxymethyletoricoxib glucuronide
- Etoricoxib 6-Hydroxymethyletoricoxib
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.71535 predictedDeepCCS 1.0 (2019) [M+H]+ 184.07335 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.5164 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23110118
- BindingDB
- 50098999
- ChEMBL
- CHEMBL268470
- Predicted Properties
Property Value Source Water Solubility 0.013 mg/mL ALOGPS logP 2.29 ALOGPS logP 1.42 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 0.72 Chemaxon pKa (Strongest Basic) 5.12 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.34 m3·mol-1 Chemaxon Polarizability 37.49 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