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:	238
	Name:	4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]-2,6-dimethylphenol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,6-Dimethyl hexestrol
	Labels:
	CAS:	5635-50-7
	InChi Code:	InChI=1S/C20H26O2/c1-5-18(15-7-9-17(21)10-8-15)19(6-2)16-11-13(3)20(22)14(4)12-16/h7-12,18-19,21-22H,5-6H2,1-4H3/t18-,19+/m1/s1

Properties

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

Value	Source or prediction
1.11	experimental value
1.8048	Tab2.Model_4: EDC estrogen receptor binding (Training set)