NameEndoxifen O-glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 551.6274
Monoisotopic: 551.251917165
Chemical FormulaC31H37NO8
InChI KeyPWUOWFLVEJOLMS-UHFFFAOYNA-N
InChI
InChI=1/C31H37NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,24-29,31-35H,3,17-18H2,1-2H3,(H,36,37)
IUPAC Name
3,4,5-trihydroxy-6-[4-(1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbutyl)phenoxy]oxane-2-carboxylic acid
SMILES
CCC(C(C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
Endoxifen
Endoxifen O-glucuronideDetails
Predicted Properties
PropertyValueSource
Water Solubility0.0135 mg/mLALOGPS
logP3.41ALOGPS
logP1.42ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area137.71 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity147.37 m3·mol-1ChemAxon
Polarizability59.8 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon