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
ChemSpider
28530819
ChEMBL
CHEMBL2105671
Predicted Properties
PropertyValueSource
Water Solubility161.0 mg/mLALOGPS
logP-1.3ALOGPS
logP-2.3Chemaxon
logS0.03ALOGPS
pKa (Strongest Acidic)13.52Chemaxon
pKa (Strongest Basic)8.8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area72.72 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity35.5 m3·mol-1Chemaxon
Polarizability15.12 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon