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: | 236 | |
|---|---|---|
| Name: | (1S,10S,11S,14R,15S,17S)-14-ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,14-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Moxestrol | |
| Labels: | ||
| CAS: | 34816-55-2 | |
| InChi Code: | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.14 |
experimental value |
| 0.565 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |