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: | 224 | |
|---|---|---|
| Name: | (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-OH-Estradiol | |
| Labels: | ||
| CAS: | 5976-61-4 | |
| InChi Code: | InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.82 |
experimental value |
| 0.6102 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |