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: | 252 | |
|---|---|---|
| Name: | (2-{4-[(1E)-1,2-diphenylprop-1-en-1-yl]phenoxy}ethyl)diethylamine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Clomiphene | |
| Labels: | ||
| CAS: | 911-45-5 | |
| InChi Code: | InChI=1S/C27H31NO/c1-4-28(5-2)20-21-29-26-18-16-25(17-19-26)27(24-14-10-7-11-15-24)22(3)23-12-8-6-9-13-23/h6-19H,4-5,20-21H2,1-3H3/b27-22+ |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.14 |
experimental value |
| -0.4169 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |