Metabolite Endoxifen

Name
Endoxifen
HMDB ID
HMDB60666
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 373.4874
Monoisotopic: 373.204179113
Chemical Formula
C25H27NO2
InChI Key
MHJBZVSGOZTKRH-IZHYLOQSSA-N
InChI
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
IUPAC Name
4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
SMILES
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.00092 mg/mLALOGPS
logP5.32ALOGPS
logP4.92ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity125.12 m3·mol-1ChemAxon
Polarizability43.54 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon