Table 2.
List of pharmacokinetics properties includes physicochemical properties, lipophilicity, plasma protein binding, water-solubility, drug-likeness, and medicinal chemistry of the four selected compounds: medi. chemistry = medicinal chemistry; TPSA = topological polar surface area.
| Properties | CID:102004710 | CID:198912 | CID:11969465 | CID:5281349 | |
|---|---|---|---|---|---|
| Physicochemical properties | MW (g/mol) < 500 | 370.44 | 262.35 | 400.51 | 264.36 |
| Heavy atoms | 27 | 20 | 29 | 20 | |
| Arom. heavy atoms | 9 | 15 | 26 | 9 | |
| Rotatable bonds | 2 | 1 | 1 | 0 | |
| H-bond acceptors < 10 | 5 | 1 | 5 | 1 | |
| H-bond donors < 5 | 3 | 2 | 2 | 1 | |
| TPSA ≤ 140 (A2) | 85.79 | 27.82 | 83.2 | 19.03 | |
| Lipophilicity | Log Po/w ≤ 5 | 1.71 | 3.40 | 3.14 | 3.30 |
| Plasma protein binding | 100% | 100% | 100% | 100% | 100% |
| Water solubility | Log S (ESOL) | −3.49 | −4.19 | −3.99 | −3.54 |
| Pharmacokinetics | GI absorption | High | High | High | High |
| Drug-likeness | Lipinski | Yes | Yes | Yes | Yes |
| Medi. Chemistry | Synth. accessibility | Easy | Easy | Easy | Easy |