NameAlpha-hydroxytamoxifen
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 387.514
Monoisotopic: 387.219829177
Chemical FormulaC26H29NO2
InChI KeyBPHFBQJMFWCHGH-QPLCGJKRNA-N
InChI
InChI=1/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-
IUPAC Name
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
SMILES
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
Tamoxifen
Alpha-hydroxytamoxifenDetails
Alpha-hydroxytamoxifen
Not Available
Alpha-hydroxy-tamoxifen-O-glucuronideDetails
Alpha-hydroxytamoxifen
alpha-Hydroxytamoxifen N-oxideDetails
Alpha-hydroxytamoxifen
Not Available
alpha-Hydroxy-N-desmethyltamoxifenDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00495 mg/mLALOGPS
logP4.59ALOGPS
logP5.04ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity130.02 m3·mol-1ChemAxon
Polarizability44.92 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon