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: | 256 | |
|---|---|---|
| Name: | (1S,10S,11R,15R)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-OH-Estra-1,3,5(10)-trien-16-one | |
| Labels: | ||
| CAS: | 3601-97-6 | |
| InChi Code: | InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17-,18-/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.29 |
experimental value |
| 0.4648 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |