The calculated n-octanol partition coefficients (log Pcalc) for the chelators
| Chelator . | Crippen's fragmentation48 . | Viswanadhan's fragmentation49 . | Broto's method47 . | Average log Pcalc . |
|---|---|---|---|---|
| 311 | 2.63 | 2.83 | 2.17 | 2.54 |
| 311m | 2.63 | 2.83 | 2.17 | 2.54 |
| ST | −0.57 | −0.12 | 0.74 | 0.02 |
| NT | 2.31 | 2.87 | 1.76 | 2.31 |
| N2mT | 2.54 | 3.11 | 2.72 | 2.79 |
| N4mT | 2.83 | 3.27 | 2.19 | 2.76 |
| N44mT | 3.2 | 3.63 | 2.3 | 3.04 |
| N4eT | 3.16 | 3.62 | 2.4 | 3.06 |
| N4aT | 3.55 | 3.98 | 2.85 | 3.46 |
| N4pT | 4.49 | 5.1 | 3.75 | 4.45 |
| N44pH | 6.69 | 7.02 | * | 6.86 |
| NoctH | 4.81 | 4.84 | 4.73 | 4.79 |
| Chelator . | Crippen's fragmentation48 . | Viswanadhan's fragmentation49 . | Broto's method47 . | Average log Pcalc . |
|---|---|---|---|---|
| 311 | 2.63 | 2.83 | 2.17 | 2.54 |
| 311m | 2.63 | 2.83 | 2.17 | 2.54 |
| ST | −0.57 | −0.12 | 0.74 | 0.02 |
| NT | 2.31 | 2.87 | 1.76 | 2.31 |
| N2mT | 2.54 | 3.11 | 2.72 | 2.79 |
| N4mT | 2.83 | 3.27 | 2.19 | 2.76 |
| N44mT | 3.2 | 3.63 | 2.3 | 3.04 |
| N4eT | 3.16 | 3.62 | 2.4 | 3.06 |
| N4aT | 3.55 | 3.98 | 2.85 | 3.46 |
| N4pT | 4.49 | 5.1 | 3.75 | 4.45 |
| N44pH | 6.69 | 7.02 | * | 6.86 |
| NoctH | 4.81 | 4.84 | 4.73 | 4.79 |
Log Pcalc values were calculated using the program Chem Draw Pro v. 4.5.
Abbreviations are explained in the legend of Figure 1.
Could not be calculated by Broto's method.