Name4'-Hydroxytamoxifen
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 387.514
Monoisotopic: 387.219829177
Chemical FormulaC26H29NO2
InChI KeyDODQJNMQWMSYGS-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
IUPAC Name
4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(O)C=C1
Reactions
SubstrateEnzymesProduct
Tamoxifen
4'-HydroxytamoxifenDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00301 mg/mLALOGPS
logP5.43ALOGPS
logP5.71ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity130.41 m3·mol-1ChemAxon
Polarizability45.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon