Namealpha-Hydroxy-N-desmethyltamoxifen
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 373.4874
Monoisotopic: 373.204179113
Chemical FormulaC25H27NO2
InChI KeyGREXPZNIZPCGIV-IZHYLOQSNA-N
InChI
InChI=1/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-
IUPAC Name
(3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
SMILES
CNCCOC1=CC=C(C=C1)C(=C(\C(C)O)C1=CC=CC=C1)\C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
N-Desmethyltamoxifen
alpha-Hydroxy-N-desmethyltamoxifenDetails
Alpha-hydroxytamoxifen
Not Available
alpha-Hydroxy-N-desmethyltamoxifenDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00135 mg/mLALOGPS
logP4.82ALOGPS
logP4.66ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity124.73 m3·mol-1ChemAxon
Polarizability43.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon