Metabolite Sorafenib beta-D-Glucuronide
- Name
- Sorafenib beta-D-Glucuronide
- Description
- Not Available
- Structure
Structure for Sorafenib beta-D-Glucuronide
- Synonyms
- Not Available
- UNII
- MAH64YSY9K
- CAS number
- 1130164-93-0
- Weight
- Average: 640.95
Monoisotopic: 640.1183906 - Chemical Formula
- C27H24ClF3N4O9
- InChI Key
- HALZWBPBJOJUOZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H24ClF3N4O9/c1-32-23(39)18-11-15(8-9-33-18)43-14-5-2-12(3-6-14)34-26(42)35(13-4-7-17(28)16(10-13)27(29,30)31)24-21(38)19(36)20(37)22(44-24)25(40)41/h2-11,19-22,24,36-38H,1H3,(H,32,39)(H,34,42)(H,40,41)
- IUPAC Name
- 6-{1-[4-chloro-3-(trifluoromethyl)phenyl][(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)carbamoyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)N(C3OC(C(O)C(O)C3O)C(O)=O)C3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060872
- ChemSpider
- 57487245
- ZINC
- ZINC000077313075
- Predicted Properties
Property Value Source Water Solubility 0.057 mg/mL ALOGPS logP 2.69 ALOGPS logP 1.68 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.57 Chemaxon pKa (Strongest Basic) 2.88 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 190.78 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 145.16 m3·mol-1 Chemaxon Polarizability 56.72 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