Liner regression analysis of rat BE dataset
| Properties | All (n = 286) | Acids (n = 116) | Nonacids (n = 170) | |||
|---|---|---|---|---|---|---|
| Linear Regression Slope (Intercept) | Correlation Coefficient | Linear Regression Slope (Intercept) | Correlation Coefficient | Linear Regression Slope (Intercept) | Correlation Coefficient | |
| Molecular mass, Da | 0.05 (−0.03) | 0.29 | 0.15 (−30.50) | 0.58 | 0.03 (−1.62) | 0.33 |
| cLogP | −1.32 (+24.85) | −0.13 | −1.76 (40.98) | −0.15 | −1.07 (14.01) | −0.17 |
| cLogD7.4 | −3.02 (+24.87) | −0.34 | −2.57 (36.00) | −0.24 | −1.46 (14.08) | −0.26 |
| Permeability, 10−6 cm/s | −1.24 (+27.84) | −0.35 | −2.56 (46.37) | −0.44 | −0.61 (14.85) | −0.33 |
| Hydrogen bond acceptors | 2.31 (+3.22) | 0.34 | 4.88 (−1.71) | 0.51 | 1.31 (0.77) | 0.36 |
| Hydrogen bond donors | 4.00 (+10.60) | 0.31 | 8.6 (13.21) | 0.40 | 2.8 (3.68) | 0.42 |
| polar surface area, Å2 | 0.20 (−0.42) | 0.42 | 0.36 (−5.70) | 0.53 | 0.11 (−0.24) | 0.43 |
| %Relative PSA | 0.55 (+8.14) | 0.20 | 0.23 (29.89) | 0.07 | 0.27 (5.32) | 0.16 |
| Andrews' binding energy, kcal/mol | 0.48 (+13.11) | 0.22 | 2.01 (9.18) | 0.52 | 0.45 (2.30) | 0.39 |
| Rotatable bonds | 2.16 (+6.89) | 0.30 | 4.78 (3.70) | 0.45 | 1.03 (4.33) | 0.26 |
| %Relative RB | 8.65 (+9.32) | 0.20 | 13.16 (16.49) | 0.22 | 2.16 (8.25) | 0.09 |