Istaroxime hydrochlorideProduct ingredient for Istaroxime

Name
Istaroxime hydrochloride
Drug Entry
Istaroxime
Accession Number
DBSALT001993
Structure
Thumb
Synonyms
Istaroxime HCl
UNII
R9SOU1JG5F
CAS Number
374559-48-5
Weight
Average: 396.96
Monoisotopic: 396.2179706
Chemical Formula
C21H33ClN2O3
InChI Key
AXHJYJDJXNOGNI-ROJIRLEOSA-N
InChI
InChI=1S/C21H32N2O3.ClH/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20;/h14-17H,3-12,22H2,1-2H3;1H/b23-13+;/t14-,15-,16-,17+,20+,21-;/m0./s1
IUPAC Name
(3aS,3bR,5aS,7E,9aR,9bS,11aS)-7-[(2-aminoethoxy)imino]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,5-dione hydrochloride
SMILES
Cl.C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C\C(CC[C@]34C)=N\OCCN)[C@@H]1CCC2=O
ChemSpider
35308283
Predicted Properties
PropertyValueSource
Water Solubility0.0174 mg/mLALOGPS
logP2.4ALOGPS
logP2.64ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)8.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.7 m3·mol-1ChemAxon
Polarizability41.8 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon