Metabolite N-Desmethyltamoxifen

Name
N-Desmethyltamoxifen
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
OOJ759O35C
CAS number
Not Available
Weight
Average: 357.488
Monoisotopic: 357.209264491
Chemical Formula
C25H27NO
InChI Key
NYDCDZSEEAUOHN-IZHYLOQSSA-N
InChI
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
IUPAC Name
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1
Reactions
External Links
Human Metabolome Database
HMDB0013866
KEGG Compound
C16546
ChemSpider
4902110
ChEBI
80554
Predicted Properties
PropertyValueSource
Water Solubility0.000371 mg/mLALOGPS
logP5.5ALOGPS
logP5.97ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)9.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity123.14 m3·mol-1ChemAxon
Polarizability42.51 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon