Afegostat tartrateProduct ingredient for Afegostat
- Name
- Afegostat tartrate
- Drug Entry
- Afegostat
- Accession Number
- DBSALT002499
- Structure
- Synonyms
- Isofagomine tartrate / Plicera
- UNII
- 285ZJJ9773
- CAS Number
- 919364-56-0
- Weight
- Average: 297.26
Monoisotopic: 297.105981196 - Chemical Formula
- C10H19NO9
- InChI Key
- ULBPPCHRAVUQMC-RWOHWRPJSA-N
- InChI
- InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1
- IUPAC Name
- (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol; 2,3-dihydroxybutanedioic acid
- SMILES
- OC[C@H]1CNC[C@@H](O)[C@@H]1O.OC(C(O)C(O)=O)C(O)=O
- External Links
- ChemSpider
- 28530819
- ChEMBL
- CHEMBL2105671
- Predicted Properties
Property Value Source Water Solubility 161.0 mg/mL ALOGPS logP -1.3 ALOGPS logP -2.3 Chemaxon logS 0.03 ALOGPS pKa (Strongest Acidic) 13.52 Chemaxon pKa (Strongest Basic) 8.8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 72.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 35.5 m3·mol-1 Chemaxon Polarizability 15.12 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon