Metabolite EGT0001301
- Name
- EGT0001301
- Description
- Not Available
- Structure
Structure for EGT0001301
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 424.87
Monoisotopic: 424.1288808 - Chemical Formula
- C21H25ClO7
- InChI Key
- STMNAVDUFWBPSB-ADAARDCZSA-N
- InChI
- InChI=1S/C21H25ClO7/c22-16-6-3-13(21-20(27)19(26)18(25)17(11-24)29-21)10-14(16)9-12-1-4-15(5-2-12)28-8-7-23/h1-6,10,17-21,23-27H,7-9,11H2/t17-,18-,19+,20-,21+/m1/s1
- IUPAC Name
- (2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(2-hydroxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- OCCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 26609012
- BindingDB
- 50349237
- ChEMBL
- CHEMBL1807540
- ZINC
- ZINC000072176817
- Predicted Properties
Property Value Source Water Solubility 0.227 mg/mL ALOGPS logP 1.47 ALOGPS logP 1.06 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 12.57 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 119.61 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 106.47 m3·mol-1 Chemaxon Polarizability 43.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon