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: | 247 | |
|---|---|---|
| Name: | (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Tamoxifen | |
| Labels: | ||
| CAS: | 10540-29-1 | |
| InChi Code: | InChI=1S/C26H29NO/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/h5-18H,4,19-20H2,1-3H3/b26-25- |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 0.21 |
experimental value |
| -0.321 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |