TABLE 1

Physicochemical properties and Caco-2 monolayer permeability of training set compounds

The calculated log D value of ketoprofen was used in the current study because an experimental log D value based on 1-octantol/water was not available at the time.

Training Set (n = 30)	Compound	Molecular Mass	Distribution Coefficient (log D)^{^a}	Caco-2 Permeability (log P_app)^{^b}
		Da
1	Coumarin	146	1.39	−4.11
2	Theophylline	180	−0.02	−4.35
3	Epinephrine	183	−2.59	−6.02
4	Antipyrine	188	0.56^{^c}	−4.36^{^d}
5	Guanoxan	194	−0.83	−4.71
6	Guanabenz	231	1.67	−4.14
7	Lidocaine	234	1.63	−4.21
8	Alprenolol	249	1.00/1.08^{^e}	−4.39/−4.43^{^e}
9	Phenytoin	252	2.50^{^d}	−4.39^{^d}
10	Ketoprofen	254	0.47^{^f}/0.19^{^g}	−4.63^{^h}
11	propranolol	259	1.54	−4.38
12	Tiacrilast	262	−1.05	−4.90
13	Practolol	266	−1.40	−5.86
14	Metoprolol	267	0.07/−0.24^{^e}	−4.57/−4.55^{^e}
15	Imipramine	280	2.52	−4.26
16	Diazepam	285	2.10^{^d}	−4.39^{^d}
17	Morphine	285	−0.44^{^d}	−5.08^{^d}
18	Testosterone	288	3.31	−4.23
19	Warfarin	308	0.90	−4.27
20	Piroxicam	331	0.00	−4.33^{^h}
21	Sulpiride	342	−1.15	−6.16
22	Corticosterone	346	1.89	−4.26
23	Nitrendipine	360	0.97	−4.77
24	Hydrocortisone	362	1.53/1.55^{^e}	−4.67/−4.78^{^e}
25	Felodipine	384	3.48	−4.64
26	Dexamethasone	392	1.74	−4.90
27	Verapamil	455	3.40	−4.80
28	Mibefradil	496	3.66	−4.87
29	Ceftriaxone	555	−1.23	−6.88
30	Remikiren	631	2.75	−6.13

↵a 1-Octanol/water (pH 7.4) distribution coefficient taken from Artursson and Karlsson (1991) and Camenisch et al. (1998).
↵b Permeability in differentiated Caco-2 monolayers, taken from Camenisch et al. (1998).
↵c Experimental data from Avdeef and Tam (2010).
↵d Experimental data from Garberg et al. (2005).
↵e Experimental data from the current study.
↵f Calculated log D from MarvinSketch (2010).
↵g Experimental log D from Stein et al. (2011).
↵h Experimental data from Hilgendorf et al. (2000).