Clorotepine maleateProduct ingredient for Clorotepine
- Name
- Clorotepine maleate
- Drug Entry
- Clorotepine
- Accession Number
- DBSALT003092
- Structure
Structure for Clorotepine maleate (DBSALT003092)
- Synonyms
- Octoclothepine maleate
- UNII
- M5Z1H0WN1S
- CAS Number
- 4789-68-8
- Weight
- Average: 460.97
Monoisotopic: 460.1223562 - Chemical Formula
- C23H25ClN2O4S
- InChI Key
- GWKBZIADWSOIQV-BTJKTKAUSA-N
- InChI
- InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
- IUPAC Name
- (2Z)-but-2-enedioic acid; 1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine
- SMILES
- OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C1CC2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2
- External Links
- ChemSpider
- 10131902
- ChEMBL
- CHEMBL1256660
- Predicted Properties
Property Value Source Water Solubility 0.00215 mg/mL ALOGPS logP 4.07 ALOGPS logP 4.65 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 7.63 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 6.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 101.12 m3·mol-1 Chemaxon Polarizability 37.84 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon