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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-f73ab58bf7be3f971c01
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-1d97cbb9eae722e5e97b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0009000000-ca88ac2bb7ba5f27b905
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9006000000-813c646058d0c83cd59e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-6393000000-6d2680c0b1e8cb86025b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbc-0296000000-735728c5de87dabed878
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.71535
predicted
DeepCCS 1.0 (2019)
[M+H]+184.07335
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.5164
predicted
DeepCCS 1.0 (2019)
ChemSpider
23110118
BindingDB
50098999
ChEMBL
CHEMBL268470
Predicted Properties
PropertyValueSource
Water Solubility0.013 mg/mLALOGPS
logP2.29ALOGPS
logP1.42Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)0.72Chemaxon
pKa (Strongest Basic)5.12Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area97.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity97.34 m3·mol-1Chemaxon
Polarizability37.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon