10967/177 - QDB Compounds

QsarDB Repository

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:270
Name:(1S,2S,5S,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-b-Androstanediol
Labels:
CAS:571-20-0
InChi Code:InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

ValueSource or prediction
-0.92

experimental value

-0.7758

Tab2.Model_4: EDC estrogen receptor binding (Training set)