Non-Training Set Compound | Molecular Mass | Distribution Coefficient (log D) | Absolute Bioavailability | Caco-2 Permeability (log Papp) | Model Prediction (log Papptrans) | Residual Error |
---|---|---|---|---|---|---|
Da | % | |||||
Transcellular | ||||||
Salicylic acid | 138 | −1.44a | 100a,b | −4.92/−4.89c/d | −4.73 | −0.19 |
Acetylsalicylic acid | 180 | −2.57/−2.34c/d | 100a | −5.62c | −5.84 | 0.22 |
Caffeine | 194 | 0.02a | 100a | −4.51a | −4.34 | −0.17 |
Naproxen | 230 | 3.3e | 100b | −4.05f | −4.30 | 0.25 |
Aminopyrine | 231 | 0.63a | 100a | −4.44a | −4.34 | −0.10 |
Nevirapine | 266 | 1.81a | >90a | −4.52a | −4.37 | −0.15 |
Carbamazepine | 236 | 2.45b | 95b | −4.21g | −4.31 | 0.11 |
Griseofulvin | 353 | 2.47a | 95b | −4.44a | −4.54 | 0.11 |
Fluvastatin | 411 | 1.09e | 95b | −4.64h | −4.71 | 0.07 |
Paracellular | ||||||
Mannitol | 182 | −3.10c | 16a | −5.58c | −6.52 | 0.94 |
Active uptake | ||||||
Glucose | 180 | −2.83i | 100b | −4.70f | −6.25 | 1.55 |
Gly-Pro | 172 | −3.32e | 100b | −5.21h | −6.47 | 1.26 |
l-Dopa | 197 | −1.22/−1.38g,j | 100b | −6.00k | −5.05 | −0.95 |
Active efflux | ||||||
Cimetidine | 252 | −0.4k | 60b | −6.48k | −4.63 | −1.85 |
Rhodamine 123 | 380 | 0.53l | Poorm | −5.79l | −4.65 | −1.14 |
Talinolol | 363 | 1.1n | 55o | −6.69j | −4.58 | −2.12 |
↵a Experimental data from Yazdanian et al. (1998).
↵b Experimental data from Avdeef and Tam (2010).
↵c Experimental data from Artursson and Karlsson (1991) and Camenisch et al. (1998).
↵d Experimental data from the current study.
↵e Experimental data from MarvinSketch (2010).
↵f Experimental data from Lennernas et al. (1996).
↵g Experimental data from Alsenz and Haenel (2003).
↵h Experimental data from Hilgendorf et al. (2000).
↵i Experimental data from Mazzobre et al. (2005).
↵j Experimental data from Hosoya et al. (2010).
↵k Experimental data from Garberg et al. (2005).
↵l Experimental data from Troutman and Thakker (2003).
↵m Experimental data from Shen et al. (2006).
↵n Experimental data from Shirasaka et al. (2009).
↵o Experimental data from Gramatté et al. (1996).