Metabolite Reduced Fenofibric Acid Glucuronide
- Name
- Reduced Fenofibric Acid Glucuronide
- Description
- Not Available
- Structure
Structure for Reduced Fenofibric Acid Glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 496.89
Monoisotopic: 496.1136247 - Chemical Formula
- C23H25ClO10
- InChI Key
- UJNGWDHZBYRDRO-FRYOACGXSA-N
- InChI
- InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[(2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-methylpropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(C)(OC1=CC=C(C=C1)C(O)C1=CC=C(Cl)C=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.29793 predictedDeepCCS 1.0 (2019) [M+H]+ 201.39171 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.40852 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58995113
- ChEMBL
- CHEMBL3544868
- Predicted Properties
Property Value Source Water Solubility 0.235 mg/mL ALOGPS logP 1.35 ALOGPS logP 1.97 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.16 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 162.98 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 116.02 m3·mol-1 Chemaxon Polarizability 48.31 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon