Metabolite alpha-Hydroxytamoxifen N-oxide

Name
alpha-Hydroxytamoxifen N-oxide
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 403.5134
Monoisotopic: 403.214743799
Chemical Formula
C26H29NO3
InChI Key
UPGHFQMAOIISKB-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO3/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)30-19-18-27(2,3)29/h4-17,20,28H,18-19H2,1-3H3/b26-25-
IUPAC Name
2-{4-[(1E)-3-hydroxy-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine oxide
SMILES
CC(O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[O-])C=C1)\C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.000729 mg/mLALOGPS
logP2.63ALOGPS
logP3.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)3.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.34 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.07 m3·mol-1ChemAxon
Polarizability45.67 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon