Metabolite 5-hydroxy-6-glutathione conjugated diclofenac
- Name
- 5-hydroxy-6-glutathione conjugated diclofenac
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 617.45
Monoisotopic: 616.079755 - Chemical Formula
- C24H26Cl2N4O9S
- InChI Key
- CWOFSGUFDUJJIE-HOCLYGCPSA-N
- InChI
- InChI=1S/C24H26Cl2N4O9S/c25-12-2-1-3-13(26)21(12)30-15-5-6-17(31)22(11(15)8-19(33)34)40-10-16(23(37)28-9-20(35)36)29-18(32)7-4-14(27)24(38)39/h1-3,5-6,14,16,30-31H,4,7-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t14-,16-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-2-{[2-(carboxymethyl)-3-[(2,6-dichlorophenyl)amino]-6-hydroxyphenyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CSC1=C(CC(O)=O)C(NC2=C(Cl)C=CC=C2Cl)=CC=C1O)C(=O)NCC(O)=O)C(O)=O
- Reactions
- Diclofenac 5-hydroxy diclofenac
- 5-hydroxy diclofenac 5,N-dihydroxy diclofenac
- 5-hydroxy diclofenac 4',5-Dihydroxydiclofenac
- 5-hydroxy diclofenac 5-hydroxy-4-glutathione conjugated diclofenac
- 5-hydroxy diclofenac 5-hydroxy-6-glutathione conjugated diclofenac
- Diclofenac 5-hydroxy diclofenac
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.17729 predictedDeepCCS 1.0 (2019) [M+H]+ 217.57123 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.48419 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0134 mg/mL ALOGPS logP -0.21 ALOGPS logP -1.2 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 1.71 Chemaxon pKa (Strongest Basic) 9.12 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 228.38 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 145.08 m3·mol-1 Chemaxon Polarizability 58.59 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon