Toremifene citrateProduct ingredient for Toremifene

Name
Toremifene citrate
Drug Entry
Toremifene

Toremifene is a selective estrogen receptor modulator (SERM) and a nonsteroidal antiestrogen used to treat estrogen receptor positive breast cancer.6 Like tamoxifen, toremifene is part of the first-generation triphenylethylene derivative chemical class of SERMs.7

Toremifene possesses tissue-specific actions: it has estrogenic (agonist) activity on the cardiovascular system and on bone tissue and it has weak estrogenic effects on uterine tissue, however, it also has antiestrogenic (estrogen-antagonist) activity on breast tissue.6

Accession Number
DBSALT001447
Structure
Synonyms
Not Available
UNII
2498Y783QT
CAS Number
89778-27-8
Weight
Average: 598.09
Monoisotopic: 597.2129448
Chemical Formula
C32H36ClNO8
InChI Key
IWEQQRMGNVVKQW-OQKDUQJOSA-N
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
IUPAC Name
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
ChemSpider
2275721
ChEBI
9636
ChEMBL
CHEMBL1200675
Wikipedia
Toremifene
Predicted Properties
PropertyValueSource
Water Solubility0.000409 mg/mLALOGPS
logP5.65ALOGPS
logP6.27Chemaxon
logS-6ALOGPS
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity133.41 m3·mol-1Chemaxon
Polarizability46.48 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon