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: | 316 | |
|---|---|---|
| Name: | (1R,2R,7R,10S,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dihydrotestosterone | |
| Labels: | ||
| CAS: | 521-18-6 | |
| InChi Code: | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15+,16-,17+,18-,19+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -2.89 |
experimental value |
| -1.0461 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |