Metabolite 3-OH-zotepine

Name
3-OH-zotepine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 347.86
Monoisotopic: 347.0746777
Chemical Formula
C18H18ClNO2S
InChI Key
MOEFMTBUTHFFHY-UHFFFAOYSA-N
InChI
InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3
IUPAC Name
13-chloro-10-[2-(dimethylamino)ethoxy]-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
SMILES
[H]C1=C([H])C2=C(SC3=C(C([H])=C(Cl)C([H])=C3[H])C(OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C2[H])C([H])=C1O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00258 mg/mLALOGPS
logP4.76ALOGPS
logP3.68ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.59 m3·mol-1ChemAxon
Polarizability37.21 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon