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: | 235 | |
|---|---|---|
| Name: | (1S,10S,11S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 17-Deoxyestradiol | |
| Labels: | ||
| CAS: | 53-63-4 | |
| InChi Code: | InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.14 |
experimental value |
| 0.6502 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |