Quetiapine fumarateProduct ingredient for Quetiapine
- Name
- Quetiapine fumarate
- Drug Entry
- Quetiapine
Initially approved by the FDA in 1997, quetiapine is a second-generation atypical antipsychotic used in schizophrenia, major depression, and bipolar disorder.19 Quetiapine demonstrates a high level of therapeutic efficacy and low risk of adverse effects during long-term treatment. It is well-tolerated and a suitable option for some patients with high sensitivity to other drugs, such as clozapine and olanzapine.1
- Accession Number
- DBSALT002790
- Structure
Structure for Quetiapine fumarate (DBSALT002790)
- Synonyms
- Not Available
- External IDs
- FK-947E / FK947E / ICI 204,636 / ICI-204636 / ZD-5077 / ZD5077 / ZM 204,636 / ZM-204636
- UNII
- 2S3PL1B6UJ
- CAS Number
- 111974-72-2
- Weight
- Average: 883.09
Monoisotopic: 882.344455071 - Chemical Formula
- C46H54N6O8S2
- InChI Key
- ZTHJULTYCAQOIJ-WXXKFALUSA-N
- InChI
- InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
- IUPAC Name
- (2E)-but-2-enedioic acid; bis(2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol)
- SMILES
- OC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
- External Links
- ChemSpider
- 4444493
- ChEBI
- 8708
- ChEMBL
- CHEMBL3188993
- Wikipedia
- Quetiapine
- Predicted Properties
Property Value Source Water Solubility 0.0403 mg/mL ALOGPS logP 2.93 ALOGPS logP 2.81 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) 7.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 48.3 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 114.09 m3·mol-1 Chemaxon Polarizability 42.73 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon