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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0250900000-0fca4134a9289fab0e6a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00vl-0980500000-af7df0b422b65ab7aebc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0191000000-528b7bb73bb1875da7e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac0-3391000000-a7e92edbe104e1af3f86
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aos-0953000000-5fa497281a5662327d6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7193100000-cda367078bc369242f94
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.34438
predicted
DeepCCS 1.0 (2019)
[M+H]+200.51134
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.77547
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.25 mg/mLALOGPS
logP2.39ALOGPS
logP2.36Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area145.55 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity108.21 m3·mol-1Chemaxon
Polarizability43.8 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon