Metabolite Roxadustat O-glucuronide
- Name
- Roxadustat O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 528.47
Monoisotopic: 528.138009601 - Chemical Formula
- C25H24N2O11
- InChI Key
- UGBVUXOREPBMCB-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H24N2O11/c1-11-15-9-13(36-12-5-3-2-4-6-12)7-8-14(15)18(29)17(27-11)23(33)26-10-16(28)37-25-21(32)19(30)20(31)22(38-25)24(34)35/h2-9,19-22,25,29-32H,10H2,1H3,(H,26,33)(H,34,35)
- IUPAC Name
- 3,4,5-trihydroxy-6-({2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetyl}oxy)oxane-2-carboxylic acid
- SMILES
- CC1=NC(C(=O)NCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2
- Reactions
- Roxadustat Roxadustat O-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.19475 predictedDeepCCS 1.0 (2019) [M+H]+ 203.59032 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.50285 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.359 mg/mL ALOGPS logP 0.91 ALOGPS logP -0.12 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 2.75 Chemaxon pKa (Strongest Basic) 3.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 204.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.15 m3·mol-1 Chemaxon Polarizability 50.73 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon