Metabolite 6-Hydroxymethyletoricoxib
- Name
- 6-Hydroxymethyletoricoxib
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8A0E1G55M9
- CAS number
- Not Available
- Weight
- Average: 374.841
Monoisotopic: 374.049190753 - Chemical Formula
- C18H15ClN2O3S
- InChI Key
- SCVWZQQMIZJGJY-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3
- IUPAC Name
- [5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(CO)C=C1
- 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]- 195.4699238 predictedDarkChem Lite v0.1.0 [M-H]- 181.43044 predictedDeepCCS 1.0 (2019) [M+H]+ 195.3802238 predictedDarkChem Lite v0.1.0 [M+H]+ 183.78844 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.2325238 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.64784 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013997
- ChemSpider
- 23110102
- BindingDB
- 50099001
- ChEBI
- 187856
- ChEMBL
- CHEMBL10042
- Predicted Properties
Property Value Source Water Solubility 0.0196 mg/mL ALOGPS logP 2.58 ALOGPS logP 1.98 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.17 Chemaxon pKa (Strongest Basic) 3.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 96.75 m3·mol-1 Chemaxon Polarizability 37.44 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