Table 6.

Statistical evaluation of the correspondence between our sourced literature logS values (see Tables A1 and A2 for references) for 89 and 26 compounds respectively from the 2019 Solubility Challenge ‘tight’ and loose test sets against Avdeef’s average log S values [45]. The literature solubilities are treated here as ‘predictions’ and Avdeef’s as the gold standard.

Set	RMSE	RMSE/SD	AAE	R 2	Err < 0.5	Err < 1.0
89 Tight	0.673	0.545	0.331	0.740	73 (82%)	80 (90%)
26 Loose	1.547	0.706	0.963	0.541	12 (46%)	20 (77%)