Metabolite EGT0001494
- Name
- EGT0001494
- Description
- Not Available
- Structure
Structure for EGT0001494
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 438.86
Monoisotopic: 438.1081454 - Chemical Formula
- C21H23ClO8
- InChI Key
- FEQTYBVUYXLBGL-RQXATKFSSA-N
- InChI
- InChI=1S/C21H23ClO8/c22-15-6-3-12(21-20(28)19(27)18(26)16(9-23)30-21)8-13(15)7-11-1-4-14(5-2-11)29-10-17(24)25/h1-6,8,16,18-21,23,26-28H,7,9-10H2,(H,24,25)/t16-,18-,19+,20-,21+/m1/s1
- IUPAC Name
- 2-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]acetic acid
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCC(O)=O)C=C2)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 26617397
- BindingDB
- 50349243
- ChEMBL
- CHEMBL1807546
- ZINC
- ZINC000072178254
- Predicted Properties
Property Value Source Water Solubility 0.122 mg/mL ALOGPS logP 1.78 ALOGPS logP 1.23 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.49 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 106.27 m3·mol-1 Chemaxon Polarizability 43.88 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