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:	293
	Name:	(1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Deoxy-estrone
	Labels:
	CAS:	53-45-2
	InChi Code:	InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1

Properties

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

Value	Source or prediction
-2.2	experimental value
-1.3802	Tab2.Model_4: EDC estrogen receptor binding (Training set)