Metabolite Indomethacin acyl glucuronide
- Name
- Indomethacin acyl glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B7MV2JQJ3W
- CAS number
- Not Available
- Weight
- Average: 533.912
Monoisotopic: 533.1088737 - Chemical Formula
- C25H24ClNO10
- InChI Key
- QCBWEVBGELGABM-CZLVRFMKSA-N
- InChI
- InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Indomethacin Indomethacin acyl glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 242.6496224 predictedDarkChem Lite v0.1.0 [M-H]- 206.09807 predictedDeepCCS 1.0 (2019) [M+H]+ 244.0377224 predictedDarkChem Lite v0.1.0 [M+H]+ 207.92296 predictedDeepCCS 1.0 (2019) [M+Na]+ 243.8141224 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.56221 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060922
- ChemSpider
- 26324548
- ChEBI
- 184406
- ChEMBL
- CHEMBL2074828
- ZINC
- ZINC000084386263
- Predicted Properties
Property Value Source Water Solubility 0.0649 mg/mL ALOGPS logP 2.25 ALOGPS logP 1.58 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 164.75 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 127.11 m3·mol-1 Chemaxon Polarizability 52.5 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon