Product Ingredient Tamoxifen Citratefor DB00675 (Tamoxifen)

Name
Tamoxifen Citrate
Drug
DB00675 (Tamoxifen)
Structure
Thumb
Synonyms
Not Available
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
(2-{4-[(1Z)-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.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
External Links
PubChem Compound
2733525
ChemSpider
2015312
ChEBI
9397
ChEMBL
CHEMBL786
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