Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 222 | |
|---|---|---|
| Name: | 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-OH-Tamoxifen | |
| Labels: | ||
| CAS: | 68047-06-3 | |
| InChi Code: | InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25- |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 2.24 |
experimental value |
| 1.6767 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7022384 | US EPA CompTox Dashboard |