Metabolite Sertraline carbamoyl-O-glucuronide

Name
Sertraline carbamoyl-O-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
42M7V4CERF
CAS number
Not Available
Weight
Average: 526.36
Monoisotopic: 525.0957222
Chemical Formula
C24H25Cl2NO8
InChI Key
IFPBIAXQORQOIY-YCLZVOKTSA-N
InChI
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20-,21?,23-/m0/s1
IUPAC Name
(3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC(=O)N(C)[C@@]2([H])CC[C@@]([H])(C3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]1([H])O
Reactions
ChemSpider
28467762
Predicted Properties
PropertyValueSource
Water Solubility0.0623 mg/mLALOGPS
logP2.93ALOGPS
logP3.28ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area136.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.46 m3·mol-1ChemAxon
Polarizability51.19 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon