Metabolite 2-hydroxyclomipramine glucuronide

Name
2-hydroxyclomipramine glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 522.975
Monoisotopic: 522.176893685
Chemical Formula
C25H31ClN2O8
InChI Key
FHDAIUXAPWZOKI-LYVDORBWSA-N
InChI
InChI=1S/C25H31ClN2O8/c1-27(2)9-4-10-28-16-5-3-6-19(14(16)8-7-13-11-18(29)15(26)12-17(13)28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h3,5-6,11-12,20-23,25,29-32H,4,7-10H2,1-2H3,(H,33,34)/t20-,21-,22+,23-,25+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-13-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN(C)CCCN1C2=C(CCC3=C1C=C(Cl)C(O)=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC=C2
Reactions
External Links
ChemSpider
59695378
Predicted Properties
PropertyValueSource
Water Solubility1.6 mg/mLALOGPS
logP2.39ALOGPS
logP-0.4ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)9.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area143.16 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.38 m3·mol-1ChemAxon
Polarizability52.64 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon