Abraham's descriptors for 11 neutral compounds in our data set and the observed and predicted (using LFER) logPS values
Compound | Σβ2H | π2H | R2 | Vx | Observed Log PS | Predicted Log PS | Fold of Error |
|---|---|---|---|---|---|---|---|
| Antipyrine | 1.33 | 1.55 | 1.45 | 1.48 | -2.0 | -1.8 | 1 |
| SR141716A | 1.92 | 3.63 | 3.11 | 3.21 | -1.6 | -0.36 | 17 |
| Caffeine | 1.48 | 1.44 | 1.49 | 1.36 | -2.0 | -2.4 | 3 |
| Colchicine | 2.02 | 3.26 | 2.15 | 2.99 | -3.3 | -1.4 | 79 |
| Digoxin | 4.75 | 5.46 | 3.25 | 5.75 | -4.3 | -3.2 | 13 |
| Hypoxanthine | 1.41 | 1.94 | 1.51 | 0.925 | -3.5 | -4.6 | 13 |
| Phenytoin | 1.14 | 1.86 | 2.14 | 1.87 | -2.2 | -0.050 | 141 |
| Testosterone | 1.19 | 2.35 | 1.55 | 2.38 | -1.1 | 0.13 | 17 |
| Theobromine | 1.35 | 1.60 | 1.60 | 1.22 | -3.0 | -2.7 | 1 |
| Theophylline | 1.42 | 1.36 | 1.49 | 1.22 | -2.9 | -2.5 | 3 |
| Xanthine | 1.24 | 1.56 | 1.58 | 0.941 | -3.8 | -3.3 | 3 |