Table 3. Error Metrics of the Oral Parameter Prediction for the Six Different Simulations.

parameter	error metric	(1) direct scaling (n = 479)	(2) dilution (n = 480)	(3) Austin (n = 480)	(4) back-calculated CL + in vitro physchem (n = 480)	(5) ML physchem + back-calculated CL (n = 480)	(6) ML (all properties) (n = 480)
AUCinf (ng̣ ·h/mL)	% 2fe	38	31.9	23.3	59.4	63.5	27.9
	% 3fe	56.8	50.4	40.8	80	81.9	45.4
	AFE	0.589	2.62	4.13	0.79	0.905	2.9
	AAFE	3.29	3.57	4.8	2.12	2.01	4.2
	RMSLE	1.53	1.6	1.93	1.1	1.03	1.8
	CCC(Log)	0.559	0.55	0.502	0.801	0.825	0.417
	ρ	0.6	0.673	0.662	0.855	0.858	0.512
	R2	0.075	0.254	0.229	0.384	0.497	0.475
	R2(log)	0.367	0.473	0.477	0.654	0.682	0.322
Cmax (ng/mL)	% 2fe	40.5	38.8	36.9	47.5	48.1	33.5
	% 3fe	58	59	54.6	72.5	66.2	50.4
	AFE	0.884	2.13	2.51	1.03	1.53	2.41
	AAFE	2.97	3.12	3.34	2.46	2.53	3.69
	RMSLE	1.36	1.45	1.54	1.16	1.21	1.65
	CCC(Log)	0.563	0.549	0.532	0.713	0.715	0.453
	ρ	0.561	0.618	0.622	0.755	0.758	0.531
	R2	0.111	0.206	0.273	0.359	0.447	0.133
	R2(log)	0.32	0.395	0.408	0.514	0.555	0.289
Foral	% 2fe	66.3	68.6	68.6	64.5	68.1	65.9
	% 3fe	84.9	85.4	85.2	83	84.7	82.7
	AFE	0.83	1.22	1.26	0.808	0.928	1.46
	AAFE	1.89	1.85	1.88	2.05	1.95	1.94
	RMSLE	0.844	0.824	0.836	0.959	0.909	0.873
	CCC(lin)	0.0607	0.0515	0.0491	0.0724	0.0743	0.0205
	ρ	0.307	0.257	0.221	0.309	0.307	0.157
	R2	0.0227	0.0161	0.0142	0.0241	0.0253	0.00425
	R2(log)	0.0477	0.0218	0.018	0.0547	0.053	0.0016