Method | Parameter (unit) | Values | ||||
---|---|---|---|---|---|---|
Theoretical | MAKV-8 | SAHA | PXD-101 | LBH-589 | ||
Lipinski’s rule of five | Volume (Å3) | NA | 411.02 | 255.64 | 266.11 | 330.62 |
miLogP | ≤ 5 | 3.49 | 2.47 | 2.19 | 3.19 | |
MW (Da) | ≤ 500 | 446.5 | 264.32 | 318.35 | 349.43 | |
n-OHNH | ≤ 5 | 4 | 3 | 3 | 4 | |
n-ON | ≤ 10 | 10 | 5 | 6 | 5 | |
Ghose filter | n-atoms | 20 ≤ × ≤ 70 | 32 | 19 | 22 | 26 |
Veber’s rule | n-rotb | ≤ 10 | 12 | 8 | 5 | 7 |
TPSA (Å2) | ≤ 140 | 142.79 | 78.42 | 95.5 | 77.14 | |
Absorption | BBBP | 0.1 ≤ MA ≤ 2 | 0.12 | 0.22 | 0.18 | 1.16 |
IA (%) | ≥ 70 | 76.68 | 84.53 | 89.94 | 89.23 | |
PPB (%) | < 90 | 82.82 | 72.16 | 94.26 | 78.3 | |
Toxicity | Rat | NA | Negative | Negative | Negative | Negative |