Table 4.
Values of logarithms of partition coefficients of basic (non-protonated) compounds 9′a–p predicted for the octan-1-ol/water partitioning system by the Ghose and Crippen′s approach (log PCr), Viswanadhan′s principle (log PV), Broto′s algorithm (log PB) and CLOGP method (CLOGP 4.0), respectively, as well as by both XLOGP approaches (XLOGP 2.0 and XLOGP 3.0).
| ||||||||
|---|---|---|---|---|---|---|---|---|
| Comp. | R | X | log PCr | log PV | log PB | CLOGP 4.0 |
XLOGP 2.0 |
XLOGP 3.0 |
| 9′a | 2-OC4H9 | A | 4.59 | 4.45 | 4.51 | 6.23 | 4.52 | 5.14 |
| 9′b | 2-OC5H11 | A | 5.00 | 4.85 | 4.97 | 6.76 | 5.09 | 5.68 |
| 9′c | 2-OC6H13 | A | 5.42 | 5.24 | 5.42 | 7.29 | 5.66 | 6.22 |
| 9′d | 2-OC7H15 | A | 5.84 | 5.64 | 5.88 | 7.82 | 6.23 | 6.77 |
| 9′e | 3-OC4H9 | A | 4.59 | 4.45 | 4.51 | 6.23 | 4.52 | 5.14 |
| 9′f | 3-OC5H11 | A | 5.00 | 4.85 | 4.97 | 6.76 | 5.09 | 5.68 |
| 9′g | 3-OC6H13 | A | 5.42 | 5.24 | 5.42 | 7.29 | 5.66 | 6.22 |
| 9′h | 3-OC7H15 | A | 5.84 | 5.64 | 5.88 | 7.82 | 6.23 | 6.77 |
| 9′i | 2-OC4H9 | B | 5.42 | 5.24 | 5.42 | 7.35 | 5.24 | 5.86 |
| 9′j | 2-OC5H11 | B | 5.84 | 5.64 | 5.88 | 7.88 | 5.81 | 6.40 |
| 9′k | 2-OC6H13 | B | 6.26 | 6.04 | 6.33 | 8.41 | 6.38 | 6.84 |
| 9′l | 2-OC7H15 | B | 6.67 | 6.43 | 6.79 | 8.94 | 6.95 | 7.48 |
| 9′m | 3-OC4H9 | B | 5.42 | 5.24 | 5.42 | 7.35 | 5.24 | 5.86 |
| 9′n | 3-OC5H11 | B | 5.84 | 5.64 | 5.88 | 7.88 | 5.81 | 6.40 |
| 9′o | 3-OC6H13 | B | 6.26 | 6.04 | 6.33 | 8.41 | 6.38 | 6.84 |
| 9′p | 3-OC7H15 | B | 6.67 | 6.43 | 6.79 | 8.94 | 6.95 | 7.48 |