Metabolite Endoxifen sulfate

Name
Endoxifen sulfate
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 453.551
Monoisotopic: 453.160993669
Chemical Formula
C25H27NO5S
InChI Key
DHSITAIKYQFMGG-OCOZRVBESA-N
InChI
InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/b25-24+
IUPAC Name
{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.000518 mg/mLALOGPS
logP2.64ALOGPS
logP3.97ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.86 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity135.11 m3·mol-1ChemAxon
Polarizability49.07 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon