Metabolite 4-hydroxytamoxifen sulfate

Name
4-hydroxytamoxifen sulfate
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 467.577
Monoisotopic: 467.176643733
Chemical Formula
C26H29NO5S
InChI Key
CFSXIBDXCWVFJR-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25-
IUPAC Name
{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid
SMILES
CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.000657 mg/mLALOGPS
logP3.16ALOGPS
logP4.09ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.07 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity140.4 m3·mol-1ChemAxon
Polarizability50.99 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon