Metabolite N-desalkylquetiapine
- Name
- N-desalkylquetiapine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- V3H1ZVV9S6
- CAS number
- Not Available
- Weight
- Average: 295.4
Monoisotopic: 295.114318733 - Chemical Formula
- C17H17N3S
- InChI Key
- JLOAJISUHPIQOX-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
- IUPAC Name
- 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene
- SMILES
- C1CN(CCN1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
- Reactions
- Quetiapine N-desalkylquetiapine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.8485 predictedDeepCCS 1.0 (2019) [M+H]+ 164.2065 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.29964 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9544835
- BindingDB
- 141313
- ChEMBL
- CHEMBL3526391
- ZINC
- ZINC000016696635
- Predicted Properties
Property Value Source Water Solubility 0.113 mg/mL ALOGPS logP 2.94 ALOGPS logP 3.16 Chemaxon logS -3.4 ALOGPS pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 27.63 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 91.45 m3·mol-1 Chemaxon Polarizability 32.21 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