Table 7.

Calculated results using the QSPR model.

	No.	pPapp A to B (Exper)	pPapp A to B (Pred)	E_sol	SlogP_V3	QC3′	vsurf_ID1	Residuals
Training set	1	4.651	4.756	−0.789	0	0.010	0.736	−0.105
	2	4.660	4.947	−1.802	0	−0.019	4.097	−0.287
	3	4.784	4.803	1.526	0	0.011	1.561	−0.019
	5	4.820	4.663	−3.225	0	0.305	0.474	0.157
	6	4.766	4.751	−0.893	0	−0.007	0.636	0.015
	7	5.169	5.197	0.986	0	0.011	8.594	−0.028
	8	5.484	5.709	−2.750	41.853	−0.004	2.774	−0.225
	10	5.594	5.278	0.378	25.386	0.301	0.822	0.316
	11	5.085	5.243	0.104	25.386	−0.033	0.359	−0.158
	15	5.962	5.322	1.610	25.386	0.322	1.034	0.640
	16	5.373	5.041	−2.100	0	0.272	6.626	0.332
	17	5.394	5.363	−10.491	20.927	0.276	8.232	0.031
	18	4.629	4.750	1.351	0	−0.028	0.685	−0.121
	19	4.493	4.754	−1.043	0	−0.018	0.669	−0.261
	21	4.509	4.731	−2.117	0	−0.019	0.228	−0.222
	22	5.199	4.755	−0.789	0	0.302	1.064	0.444
	23	4.759	4.735	−1.910	0	−0.012	0.334	0.024
	24	5.648	5.370	1.320	20.927	−0.034	4.292	0.278
	25	4.905	4.749	−1.314	0	−0.023	0.553	0.156
	26	4.470	4.730	−2.317	0	−0.023	0.190	−0.260
	28	4.954	4.753	0.600	0	−0.006	0.690	0.201
	29	4.861	4.765	−1.601	0	−0.013	0.861	0.096
Test set	9	5.712	5.347	3.668	25.386	0.005	2.195	0.365
	12	5.175	5.254	2.066	25.386	0.005	0.548	−0.079
	14	6.535	5.376	3.979	25.386	0.295	1.045	1.159
	20	5.429	5.514	−6.238	20.927	−0.034	6.492	−0.085
	27	4.508	4.745	−0.205	0	−0.022	0.527	−0.237
	30	5.372	5.062	−10.370	20.926	0.291	3.024	0.310

QSPR: quantitative structure-permeability relationship.