Mean (median) and the statistics of the commonly used physicochemical properties of compounds in the rat BE dataset and the OATP transporters substrates dataset
| Properties | Rat BE Dataset | rOatp1b2 Substrates | hOATP Substrates | Statisticsa | |||
|---|---|---|---|---|---|---|---|
| All, n = 286 | %BE < 10, n = 154 | %BE ≥ 10, n = 132 | n = 61 | n = 219 | %BE < 10 vs. %BE ≥ 10 | %BE ≥ 10 vs. hOATP Substrates | |
| Rat, %BE | 21.1 (7.9) | 2.2 (1.0) | 43.2 (37.8) | ||||
| Rat biliary clearance, ml · min−1 · kg−1 | 7.8 (2.4) | 0.8 (0.2) | 13.1 (8.7) | ||||
| Molecular mass, Da | 466.6 (448.0) | 412.9 (383.0) | 529.4 (502.2) | 451.5 (455.0) | 476.4 (448.6) | p < 0.0001 | p = 0.0019 |
| cLogP | 2.8 (3.01) | 3.19 (3.48) | 2.35 (2.49) | 2.98 (3.10) | 2.46 (2.33) | p = 0.0080 | N.S. |
| cLogD7.4 | 1.28 (1.13) | 2.10 (1.85) | 0.31 (0.23) | −0.09 (−0.09) | 0.02 (0.06) | p < 0.0001 | N.S. |
| Permeability, 10−6 cm/s | 5.4 (2.2) | 8.1 (4.3) | 2.2 (1.0) | 1.8 (1.2) | 2.9 (1.2) | p < 0.0001 | N.S. |
| HBAs | 7.78 (7.0) | 6.28 (6.0) | 9.5 (8.0) | 8.5 (9.0) | 8.8 (8.0) | p < 0.0001 | N.S. |
| HBDs | 2.64 (2.0) | 2.16 (2.0) | 3.2 (3.0) | 2.2 (2.0) | 3.1 (2.0) | p < 0.0001 | N.S. |
| PSA, Å2 | 108.2 (98.0) | 84.8 (80.4) | 135.5 (125.5) | 114.8 (115.0) | 125.5 (114.1) | p < 0.0001 | N.S. |
| %RPSA | 23.5 (21.8) | 21.9 (19.9) | 25.3 (25.3) | 25.4 (24.8) | 26.6 (25.6) | p = 0.0029 | N.S. |
| Andrews' binding energy, kcal/mol | 16.8 (14.9) | 13.3 (11.6) | 20.9 (17.4) | 16.2 (15.5) | 18.1 (16.4) | p < 0.0001 | p = 0.0278 |
| RBs | 6.6 (7.0) | 5.6 (5.0) | 7.8 (8.0) | 6.7 (7.0) | 5.9 (5.0) | p < 0.0001 | p < 0.0001 |
| %RRB | 1.4 (1.4) | 1.3 (1.2) | 1.5 (1.5) | 1.5 (1.6) | 1.2 (1.0) | p = 0.0035 | p < 0.0001 |
N.S., no statistically significant difference (p > 0.05).
↵a Unpaired t test was performed. Analysis using nonparametric Mann-Whitney test showed interpretation similar to the unpaired t test.