Metabolite 3-Hydroxytamoxifen (Droloxifene)

Name
3-Hydroxytamoxifen (Droloxifene)
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
0M67U6Z98F
CAS number
Not Available
Weight
Average: 387.514
Monoisotopic: 387.219829177
Chemical Formula
C26H29NO2
InChI Key
ZQZFYGIXNQKOAV-OCEACIFDSA-N
InChI
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+
IUPAC Name
3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
SMILES
CC\C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=CC=C1)C1=CC=CC=C1
Reactions
External Links
Human Metabolome Database
HMDB0013868
KEGG Compound
C14296
ChemSpider
2298372
ChEBI
34731
ChEMBL
CHEMBL487
Predicted Properties
PropertyValueSource
Water Solubility0.0031 mg/mLALOGPS
logP5.43ALOGPS
logP5.47ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity130.41 m3·mol-1ChemAxon
Polarizability45.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon