Table 1.

Drug-specific Input Parameters from in vitro Experiments and Prediction

Drug	LogP	pKa$_{}^1$	$f{u}_{\mathit{ob}}$ $_{}^2$	$f{u}_{\mathit{pr}}$	$\mathit{BP}$ $_{}^3$	$Caco{2}_{\mathit{ob}}$ $_{}^4$	$Caco{2}_{\mathit{pr}}$	$CLin{t}_{\mathit{ob}}$ $_{}^5$	$CL{t}_{\mathit{ob}}$ $_{}^6$	$CL{t}_{\mathit{pr}}$
Acetaminophen	0.91	9.46(a)	0.52	0.34	1.04	100	19.2	12.0	0.30	0.40
Alprazolam	3.02	5.01(b)	0.29	0.17	0.78	25.5	51.7	1.37	0.04	0.12
Amitriptyline	4.81	9.76(b)	0.07	0.07	0.86	54.7	23.1	14.6	0.37	0.78
Atenolol	0.43	9.67(b)	0.94	0.58	1.12	1.60	1.00	12.0	0.15	0.36
Betaxolol	2.54	9.67(b)	0.22	0.36	1.03	53.9	44.8	19.0	0.20	0.52
Bosentan	4.94	5.8(a)	0.04	0.07	0.55	1.05	21.0	12.0	0.13	0.18
Caffeine	−0.07	0(n)	0.64	0.46	1.00	40.1	33.6	0.33	0.08	0.11
Chlorpromazine	5.40	9.40(b)	0.06	0.06	1.19	17.8	10.5	49.6	0.96	0.65
Cimetidine	−0.11	6.91(b)	0.78	0.76	0.97	4.48	3.00	8.56	0.49	0.57
Clozapine	3.40	7.35(b)	0.06	0.04	0.81	30.7	31.5	13.7	0.15	0.32
Desipramine	3.90	10.01(b)	0.16	0.14	0.93	29.5	14.5	19.7	0.66	0.86
Dexamethasone	1.68	12.42(a)	0.198	0.25	0.93	15.0	16.5	8.56	0.20	0.39
Diazepam	2.82	3.4(b)	0.02	0.05	0.81	41.0	50.1	1.88	0.02	0.04
Diclofenac	4.26	4(a)	0.01	0.004	0.60	20.2	39.8	177	0.21	0.13
Diltiazem	2.73	12.86(a)-8.18(b)	0.18	0.15	0.99	38.7	20.2	26.5	0.78	0.65
Furosemide	1.75	4.25(a)	0.01	0.13	0.90	1.60	1.60	25.7	0.10	0.06
Ibuprofen	3.97	5.53(a)	0.006	0.05	0.55	48.1	46.2	30.0	0.05	0.07
Imipramine	4.28	9.2(b)	0.08	0.12	0.99	30.0	13.2	27.4	0.78	0.88
Ketoprofen	3.10	4.45(a)	0.008	0.01	1.09	40.3	48.3	6.93	0.10	0.04
Lidocaine	2.84	7.75(b)	0.33	0.28	0.74	18.5	21.5	15.9	0.96	0.65
Methylprednisolone	1.80	0(n)	0.23	0.17	0.88	9.59	11.8	24.0	0.37	0.35
Metoprolol	1.76	9.67(b)	0.88	0.61	1.15	34.2	12.3	3.68	0.78	0.58
Midazolam	2.90	6.19(b)	0.02	0.04	0.68	39.8	42.6	302	0.32	0.11
Montelukast	8.49	4.40(a)-3.12(b)	0.002	0.003	0.55	76.0	5.20	96.3	0.04	0.15
Morphine	0.89	8.21(b)	0.65	0.57	1.00	6.27	10.2	64.6	1.56	1.23
Nadolol	0.81	9.76(b)	0.14	0.65	1.00	1.17	2.90	17.1	0.17	0.33
Naloxone	1.67	10.07(a)-7.84(b)	0.54	0.49	1.43	21.5	21.9	12.0	1.38	1.18
Naproxen	3.18	4.15(a)	0.002	0.01	0.51	52.8	41.9	18.0	0.004	0.02
Nifedipine	2.20	0(n)	0.04	0.04	0.74	42.0	29.0	82.2	0.44	0.81
Omeprazole	2.23	4.47(b)-9.29(a)	0.05	0.03	0.61	54.8	12.4	15.4	0.50	0.17
Ondansetron	2.80	7.34(b)	0.27	0.24	0.79	110	107	2.57	0.35	0.20
Prazosin	1.30	6.54(b)	0.06	0.15	0.70	7.72	10.8	6.93	0.28	0.25
Propranolol	2.58	9.67(b)	0.13	0.17	0.89	45.0	31.8	18.8	0.72	0.56
Ranitidine	0.20	7.8(b)	0.95	0.59	1.00	4.45	0.70	3	0.58	0.34
Quinidine	2.51	9.05(b)	0.26	0.09	1.02	21.0	5.70	21.4	0.24	0.43
Sildenafil	1.87	11.14(a)-5.59(b)	0.04	0.06	0.81	55.0	43.9	51.4	0.54	0.49
Theophylline	−0.02	8.81(a)	0.61	0.34	0.92	44.1	14.5	2.65	0.05	0.19
Triazolam	3.63	4.26(b)	0.10	0.16	0.62	28.0	29.9	43.5	0.18	0.11
Verapamil	3.79	8.92(b)	0.09	0.14	0.817	9.02	4.30	122	1.08	0.58
Vinorelbine	4.80	8.66(b)	0.87	0.09	0.58	1.30	2.90	108	1.20	0.47

$_{}^1$a=acid,b=base, n=neutral

$_{}^1$pr=predicted, ob=observed. Experimental Plasma protein fraction unbound from Lombardo et al. [12, 14]

$_{}^3$Experimental Blood: Plasma ratio obtained from previous studies [15, 16]

$_{}^4$Experimental Caco-2 cell permeability (${10}^{-6}$cm/s) obtained from previous publications [17–19]

$_{}^5$Experimental Intrinsic hepatic clearance (ml/min/kg) from literature [14, 20, 21]

$_{}^6$Total plasma clearance (L/hr/kg) for drugs obtained from Lombardo et al. [12]