Table 2.
The compounds (1a-1 m) and co-crystallized ligand α-ketoamide prediction of the potent of ADME value.
| Compounds No. | tPSA | %Abs | MW | RoB | HBD | HBA | MR | IlogP (MlogP) |
LogS | CYP2D6 Inhibitor |
|---|---|---|---|---|---|---|---|---|---|---|
| Rule | ≤140 ´Å2 | >50 | ≤500 | ≤10 | ≤5 | ≤10 | 40–130 | <5 | >−4 | – |
| Psoralen (1a) | 43.35 | 94.04 | 186.16 | 0 | 0 | 3 | 52.26 | 2.01 (1.48) |
−2.73 | No |
| Bergapten (1b) | 52.58 | 90.85 | 216.19 | 1 | 0 | 4 | 58.75 | 2.29 (1.18) |
−2.93 | No |
| Imperatorin (1c) | 52.58 | 90.85 | 270.28 | 3 | 0 | 4 | 77.50 | 3.05 (2.14) |
−4.00 | No |
| Heraclenin (1d) | 65.11 | 86.53 | 286.28 | 3 | 0 | 5 | 76.98 | 3.00 (1.39) |
−3.33 | Yes |
| Heraclenol (1e) | 93.04 | 76.90 | 304.29 | 4 | 2 | 6 | 80.34 | 2.57 (0.57) |
−2.73 | No |
| Saxalin (1f) | 72.81 | 83.88 | 322.74 | 4 | 1 | 5 | 83.97 | 2.95 (1.63) |
−3.65 | Yes |
| Oxepeucedanin (1 g) | 65.11 | 86.53 | 286.28 | 3 | 0 | 5 | 76.98 | 3.00 (1.39) |
−3.29 | Yes |
| Angelicin (1 h) | 43.35 | 94.04 | 186.16 | 0 | 0 | 3 | 52.26 | 2.03 (1.48) | −2.99 | No |
| Toddacoumaquinone (1i) | 92.04 | 77.24 | 406.38 | 4 | 0 | 7 | 109.56 | 3.17 (1.08) |
−4.73 | No |
| Aesculetin (1 j) | 70.67 | 84.61 | 178.14 | 0 | 2 | 4 | 46.53 | 1.25 (0.45) | −2.28 | No |
| α-Ketoamide (1k) | 136.63 | 61.86 | 534.65 | 17 | 5 | 5 | 150.47 | 3.58 (1.11) |
−3.72 | No |
| Hydroxychloroquine (1 l) | 48.39 | 92.30 | 335.87 | 9 | 2 | 3 | 98.57 | 3.58 (2.35) |
−3.91 | Yes |
| Synthetic compound (1 m) | 53.85 | 90.42 | 324.42 | 4 | 2 | 3 | 106.48 | 3.42 (3.82) |
−4.92 | No |