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: | 249 | |
|---|---|---|
| Name: | (3S)-3-(6-hydroxynaphthalen-2-yl)-2,2-dimethylpentanoic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: a,a-Dimethyl-b-ethyl allenolic acid | |
| Labels: | ||
| CAS: | 65118-81-2 | |
| InChi Code: | InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.02 |
experimental value |
| -1.1181 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022506 | US EPA CompTox Dashboard |