NameTamoxifen N-oxide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 387.514
Monoisotopic: 387.219829177
Chemical FormulaC26H29NO2
InChI KeyYAASNACECBQAFW-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-
IUPAC Name
2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine oxide
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[O-])C=C1)C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
Tamoxifen
Tamoxifen N-oxideDetails
Tamoxifen N-oxide
alpha-Hydroxytamoxifen N-oxideDetails
Predicted Properties
PropertyValueSource
Water Solubility0.000202 mg/mLALOGPS
logP3.65ALOGPS
logP5.23ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.11 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity130.48 m3·mol-1ChemAxon
Polarizability44.89 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon