Research Article
3D-QSAR Study of the Chalcone Derivatives as Anticancer Agents
Table 9
In silico ADMET prediction and synthetic accessibility values of newly designed compounds.
| | Comp. | Absorption | Distribution | Metabolism | Excretion | Synthetic accessibility | | Water solubility | Human intestinal absorption | Volume of distribution | Blood-brain barrier permeability CYP | 2D6 | 3A4 | 1A2 | 2C19 | 2C9 | 2D6 | 3A4 | Total clearance | Ames toxicity | | | Substrate | Inhibition | | | (log mol/l) | Numeric (% absorbed) | Numeric (log L/kg) | (log BB) | Categorical (yes/no) | Numeric (log mol/min/kg) | (Yes/no) | Numeric |
| | 1 | −2.897 | 94.40 | 0.349 | −2.463 | No | No | No | No | Yes | No | Yes | −0.367 | No | 3.82 | | 2 | −2.898 | 95.39 | 0.354 | −2.623 | No | No | No | No | Yes | No | Yes | −0.365 | No | 3.89 | | 3 | −2.897 | 93.54 | 0.349 | −2.443 | No | No | No | No | Yes | No | Yes | −0.32 | No | 3.79 | | 4 | −2.897 | 95.94 | 0.346 | −2.715 | No | No | No | No | Yes | No | Yes | −0.189 | No | 3.98 | | 5 | −2.897 | 94.40 | 0.349 | −2.454 | No | No | No | No | Yes | No | Yes | −0.526 | No | 3.82 | | 6 | −2.894 | 96.90 | 0.322 | −2.762 | No | No | No | No | Yes | No | Yes | −0.684 | No | 3.95 | | 7 | −2.897 | 93.54 | 0.349 | −2.433 | No | No | No | No | Yes | No | Yes | −0.41 | No | 3.80 | | 8 | −2.897 | 96.06 | 0.343 | −2.636 | No | No | No | No | Yes | No | Yes | −0.491 | No | 3.95 | | 9 | −2.894 | 96.42 | 0.329 | −2.862 | No | No | No | No | Yes | No | Yes | −0.767 | No | 3.97 | | 10 | −2.896 | 92.06 | 0.345 | −2.262 | No | No | No | No | Yes | No | Yes | −0.228 | No | 3.71 |
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