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
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
ChemSpider
4444493
ChEBI
8708
ChEMBL
CHEMBL3188993
Wikipedia
Quetiapine
Predicted Properties
PropertyValueSource
Water Solubility0.0403 mg/mLALOGPS
logP2.93ALOGPS
logP2.81Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)7.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.3 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity114.09 m3·mol-1Chemaxon
Polarizability42.73 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon