TABLE 1

In silico, in vitro, and in vivo properties of the 15 model compounds

Compounds	Compound Class/pK_a	clogP	Species	In Vitro			In Vivo
Compounds	Compound Class/pK_a	clogP	Species	fu_p	R_B	CL_int	CL	V_ss	t_1/2
						ml/min/kg	ml/min/kg	ml/kg	min
Antipyrine	Neutral	0.20	Human	1	1	0.28	0.62	584	657
			Dog			3.95	8.18	738	68
			Rabbit			4.07	7.32	903	94
			Rat			1.58	3.53	657	135
Caffeine	Base: 8.3	−0.04	Human	0.96	1	0.40	1.32	614	329
			Dog			0.83	1.83	887	385
			Rabbit			1.18	5.03	508	74
			Rat			2.55	5.02	763	114
Diazepam	Neutral	2.96	Human	0.032	0.58	2.16	0.50	1085	1872
			Dog			121.20	21.40	7136	542
			Rat			92.23	84.22	4715	71
Diltiazem	Base: 8.4	3.65	Human	0.2	1.03	5.86	13.02	3110	190
			Dog			10.66	33.33	3581	109
			Rat			191.49	89.23	3400	39
Epiroprim	Base: 6.9	4.00	Human	0.11	1.1	1.85	3.57	2501	543
			Dog			2.76	10.82	8006	571
			Monkey			8.45	24.82	3151	231
			Rat			45.24	42.30	4122	90
			Mouse			38.21	151.48	8356	51
Felodipine	Neutral	5.30	Human	0.004	1^{^a}	23.13	8.90	3262	318
			Dog			56.06	20.73	2559	154
			Rat			127.37	90.42	9006	102
Midazolam	Base: 5.6	3.42	Human	0.019	0.55	28.68	4.40	713	152
			Dog			130.28	48.95	1582	41
			Rabbit			73.92	14.23	734	71
			Rat			483.12	59.62	1648	21
Nicardipine	Base: 7.3	5.23	Human	0.068	0.71	22.51	7.68	489	50
			Dog			63.17	38.65	797	17
			Rat			118.58	29.77	808	20
Nitrendipine	Neutral	3.73	Human	0.02	1^{^a}	37.01	19.23	5731	396
			Dog			31.98	17.17	1543	109
			Rat			105.41	11.28	377	83
Oxazepam	Neutral	2.31	Human	0.043	1^{^a}	1.23	1.58	861	431
			Dog			4.74	4.33	1418	250
			Rat			5.71	20.22	1258	57
Propafenone	Base: 9.9	3.64	Human	0.024	0.7	5.52	14.63	3492	301
			Dog			7.80	28.70	2748	68
			Rat			9.83	34.67	1919	34
			Mouse			14.16	142.37	3130	18
Propranolol	Base: 10.1	2.75	Human	0.068	0.81	12.95	10.15	2421	186
			Dog			75.01	40.90	1544	42
			Rat			223.99	96.80	4720	42
Theophylline	Neutral	−0.03	Human	0.51	0.83	0.34	0.82	579	524
			Dog			0.59	1.52	710	333
			Rabbit			0.89	3.18	923	250
			Rat			0.79	1.90	857	352
Tolcapone	Acid: 5.1	3.25	Human	0.001	0.6	3.70	1.43	124	87
			Dog			5.53	1.45	220	154
			Rabbit			16.26	10.82	153	48
			Rat			11.42	5.70	98	36
Verapamil	Base: 8.3	4.47	Human	0.082	0.84	4.61	11.78	3329	177
			Dog			8.36	23.43	3582	186
			Rat			5.19	34.22	3016	137

↵^a R_B values were assumed to be 1 when literature values were not obtained.