Celgosivir hydrochlorideProduct ingredient for Celgosivir

Name
Celgosivir hydrochloride
Drug Entry
Celgosivir
Accession Number
DBSALT002026
Structure
Synonyms
Celgosivir HCl
External IDs
MDL 28,574A / MDL-28574A
UNII
70U2NQU0FP
CAS Number
141117-12-6
Weight
Average: 295.76
Monoisotopic: 295.1186505
Chemical Formula
C12H22ClNO5
InChI Key
KXNZMBFOWDNCRU-QVMZSJACSA-N
InChI
InChI=1S/C12H21NO5.ClH/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16;/h7-8,10-12,14,16-17H,2-6H2,1H3;1H/t7-,8-,10+,11+,12+;/m0./s1
IUPAC Name
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate hydrochloride
SMILES
Cl.CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
ChemSpider
2298413
ChEMBL
CHEMBL2105801
Predicted Properties
PropertyValueSource
Water Solubility344.0 mg/mLALOGPS
logP-0.83ALOGPS
logP-0.97Chemaxon
logS0.12ALOGPS
pKa (Strongest Acidic)12.93Chemaxon
pKa (Strongest Basic)8.19Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.23 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity62.82 m3·mol-1Chemaxon
Polarizability27.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon