Training Set (n = 30) | Compound | Molecular Mass | Distribution Coefficient (log D)a | Caco-2 Permeability (log Papp)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 | 0.56c | −4.36d |
5 | Guanoxan | 194 | −0.83 | −4.71 |
6 | Guanabenz | 231 | 1.67 | −4.14 |
7 | Lidocaine | 234 | 1.63 | −4.21 |
8 | Alprenolol | 249 | 1.00/1.08e | −4.39/−4.43e |
9 | Phenytoin | 252 | 2.50d | −4.39d |
10 | Ketoprofen | 254 | 0.47f/0.19g | −4.63h |
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/−0.24e | −4.57/−4.55e |
15 | Imipramine | 280 | 2.52 | −4.26 |
16 | Diazepam | 285 | 2.10d | −4.39d |
17 | Morphine | 285 | −0.44d | −5.08d |
18 | Testosterone | 288 | 3.31 | −4.23 |
19 | Warfarin | 308 | 0.90 | −4.27 |
20 | Piroxicam | 331 | 0.00 | −4.33h |
21 | Sulpiride | 342 | −1.15 | −6.16 |
22 | Corticosterone | 346 | 1.89 | −4.26 |
23 | Nitrendipine | 360 | 0.97 | −4.77 |
24 | Hydrocortisone | 362 | 1.53/1.55e | −4.67/−4.78e |
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).