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
- External Links
- ChemSpider
- 2298413
- ChEMBL
- CHEMBL2105801
- Predicted Properties
Property Value Source Water Solubility 344.0 mg/mL ALOGPS logP -0.83 ALOGPS logP -0.97 Chemaxon logS 0.12 ALOGPS pKa (Strongest Acidic) 12.93 Chemaxon pKa (Strongest Basic) 8.19 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 90.23 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 62.82 m3·mol-1 Chemaxon Polarizability 27.01 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon