Metabolite Hydroxydoxepin glucuronide

Name
Hydroxydoxepin glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 471.506
Monoisotopic: 471.189316898
Chemical Formula
C25H29NO8
InChI Key
RECOUBTVNVWWDB-IUXPMGMMSA-N
InChI
InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8-
IUPAC Name
6-{[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN(C)CC\C=C1/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2OCC2=C1C=CC=C2
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.453 mg/mLALOGPS
logP1.84ALOGPS
logP-1.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area128.92 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity132.24 m3·mol-1ChemAxon
Polarizability49.46 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon