Metabolite Quetiapine sulfoxide

Name
Quetiapine sulfoxide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
1CW92313VM
CAS number
Not Available
Weight
Average: 399.51
Monoisotopic: 399.161662851
Chemical Formula
C21H25N3O3S
InChI Key
FXJNLPUSSHEDON-UHFFFAOYSA-N
InChI
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
IUPAC Name
10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2λ⁴-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILES
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2S(=O)C2=CC=CC=C12
Reactions
External Links
ChemSpider
8606477
ChEMBL
CHEMBL1199
Predicted Properties
PropertyValueSource
Water Solubility0.887 mg/mLALOGPS
logP1.03ALOGPS
logP1.31ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)6.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.37 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.46 m3·mol-1ChemAxon
Polarizability43.36 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon