Table 4. Calculated physicochemical properties and ADME parameters.
| Cpd 1 | Cpd 2 | Cpd 3 | Cpd 4 | Chlorhexidine | |
|---|---|---|---|---|---|
| Molecular Weight 1) | 360.34 | 375.81 | 250.06 | 369.74 | 505.45 |
| Num Rotatable Bonds 1) | 7 | 3 | 1 | 4 | 13 |
| Num H Acceptors 1) | 7 | 7 | 4 | 7 | 10 |
| Num H Donors 1) | 1 | 0 | 0 | 2 | 6 |
| logP 2) | 3.547 | 4.977 | 3.037 | 2.686 | 2.398 |
| Polar Surface Area 1) | 148.36 | 150.92 | 99.84 | 165.31 | 177.58 |
| Fractional PSA 1) | 0.437 | 0.456 | 0.477 | 0.52 | 0.336 |
| Plasma Protein Binding 1) | 1 | 0 | 1 | 1 | 0 |
| Blood Brain Barrier 1) | 4 | 4 | 2 | 4 | 4 |
| Intestinal Absorption 1) | 1 | 0 | 0 | 3 | 3 |
| ADME Solubility Level 1) | 2 | 1 | 2 | 2 | 1 |
| Molecular Solubility 1) | -4.817 | -5.861 | -3.649 | -4.599 | -8.612 |
| logS 7.5 2) | -4.61 | -4.782 | -2.865 | -4.067 | 2.497 |
| CACO 2 2) | 0.5937 | 0.861 | 0.965 | 0.097 | -1.01 |
| logBB 2) | -0.479 | 0.072 | 0.294 | -0.826 | -3.013 |
| SKIN 2) | -3.068 | -2.476 | -2.37 | -4.964 | -7.046 |
| Metabolic Stability 2) | 45.712 | 46.826 | 85.748 | 70.144 | 90.223 |