Clomifene citrateProduct ingredient for Clomifene

Name
Clomifene citrate
Drug Entry
Clomifene

A triphenyl ethylene stilbene derivative which is an estrogen agonist or antagonist depending on the target tissue.

Accession Number
DBSALT000490
Structure
Thumb
Synonyms
Clomiphene citrate
External IDs
MER-41 / MRL-41 / NSC-35770
UNII
1B8447E7YI
CAS Number
50-41-9
Weight
Average: 598.09
Monoisotopic: 597.2129448
Chemical Formula
C32H36ClNO8
InChI Key
PYTMYKVIJXPNBD-UHFFFAOYSA-N
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
IUPAC Name
2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
KEGG Compound
C08161
PubChem Compound
3033832
ChemSpider
54936
ChEBI
3753
ChEMBL
CHEMBL3185958
Wikipedia
Clomifene
Predicted Properties
PropertyValueSource
Water Solubility0.000414 mg/mLALOGPS
logP6.08ALOGPS
logP6.47ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity133.76 m3·mol-1ChemAxon
Polarizability46.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon