SN | Ligands | Predicted ADME Parameter from SWISSADME | ||||||||||||
MW | MR | TPSA (Å2) | Log P | ESOL Log S | ESOL Class | GIA | BBB permeant | P-gp | CYPs Inhibitor | Log Kp (cm/s) | BS | SA | ||
1 | 58a | 322.79 | 93.5 | 55.98 | 3.81 | −4.95 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.27 | 0.55 | 3.07 |
2 | 58b | 367.24 | 96.19 | 55.98 | 3.9 | −5.26 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.5 | 0.55 | 3.09 |
3 | 58c | 306.33 | 88.45 | 55.98 | 3.58 | −4.51 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP3A4 | −5.55 | 0.55 | 3.07 |
4 | 58d | 352.81 | 99.99 | 65.21 | 3.80 | −5.01 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.48 | 0.55 | 3.14 |
5 | 58e | 382.84 | 106.48 | 74.44 | 3.77 | −5.07 | Moderately soluble | High | No | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.68 | 0.55 | 3.35 |
6 | 58f | 357.23 | 98.51 | 55.98 | 4.33 | −5.53 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.04 | 0.55 | 3.09 |
7 | 58g | 340.78 | 93.46 | 55.98 | 4.11 | −5.1 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.31 | 0.55 | 3.08 |
8 | 58h | 401.68 | 101.2 | 55.98 | 4.41 | −5.85 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.26 | 0.55 | 3.09 |
9 | 58i | 340.78 | 93.46 | 55.98 | 4.12 | −5.1 | Moderately soluble | High | Yes | Yes | CYP1A2, CYP2C19, CYP2C9, CYP3A4 | −5.31 | 0.55 | 3.08 |
10 | 58j | 338.79 | 95.52 | 76.21 | 3.37 | −4.8 | Moderately soluble | High | No | Yes | CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4 | −5.63 | 0.55 | 3.05 |
11 | Amsacrine | 393.46 | 113.55 | 88.7 | 3.47 | −5 | Moderately soluble | High | No | No | CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4 | −5.85 | 0.55 | 2.94 |
12 | Etoposide | 588.56 | 139.11 | 160.83 | 1.15 | −3.75 | Soluble | Low | No | Yes | CYP2D6 | −9.46 | 0.17 | 6.27 |