Tamoxifen citrateProduct ingredient for Tamoxifen

Name
Tamoxifen citrate
Drug (Active Moiety)
Tamoxifen

One of the selective estrogen receptor modulators (SERM) with tissue-specific activities for the treatment and prevention of estrogen receptor positive breast cancer. Tamoxifen acts as an anti-estrogen (inhibiting agent) in the mammary tissue, but as an estrogen (stimulating agent) in cholesterol metabolism, bone density, and cell proliferation in the endometrium.

Accession Number
DBSALT000168
Structure
Thumb
Synonyms
(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1) / trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate
UNII
7FRV7310N6
CAS Number
54965-24-1
Weight
Average: 563.6381
Monoisotopic: 563.251917165
Chemical Formula
C32H37NO8
InChI Key
FQZYTYWMLGAPFJ-OQKDUQJOSA-N
InChI
InChI=1S/C26H29NO.C6H8O7/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)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
IUPAC Name
trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylate
SMILES
[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
External Links
KEGG Drug
D00966
PubChem Compound
2733525
ChemSpider
2015312
ChEBI
9397
ChEMBL
CHEMBL786
Wikipedia
Tamoxifen
Predicted Properties
PropertyValueSource
Water Solubility0.00102 mg/mLALOGPS
logP5.93ALOGPS
logP6.35ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity128.43 m3·mol-1ChemAxon
Polarizability44.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon