## 3 Results and Discussion
### Admt  
The ADMT parameters predicted for all compounds are presented in Table 4. The results indicate low Caco-2 cell permeability, ranging from 3.93 nm/s to 6.45 nm/s, for Mol1 and Mol3 suggesting difficulties in crossing this restrictive membrane. However, Mol2, Mol4, and Mol5 indicate moderate permeability. Additionally, the compounds exhibit different water solubility. On the other hand, Mol1, Mol2, and Mol4 demonstrate high human intestinal absorption, ranging from 79 to 86%, except for Mol5 and Mol3, the latter has a low absorption value of 26%. This indicates favorable absorption characteristics for the majority of the compounds. Furthermore, P-glycoprotein inhibition was not detected in all compounds, which helps pump these compounds out of cells in case of their harmful effects. \begin{table}
\begin{tabular}{c c c c c} \hline \hline
**Molecules** & **Pa 1** & **Pi 2** & **PBA 3** & **PBAn 4** \\ \hline \multirow{3}{*}{Mol1} & 0.964 & 0.001 & MAP kinase 1 inhibitor & \\  & 0.903 & 0.002 & Protein kinase inhibitor & 383 \\  & 0.896 & 0.002 & Raf kinase inhibitor & \\ \hline \multirow{3}{*}{Mol2} & 0.960 & 0.001 & MAP kinase 1 inhibitor & \\  & 0.883 & 0.002 & Protein kinase inhibitor & 68 \\  & 0.878 & 0.002 & Raf kinase inhibitor & \\ \hline \multirow{3}{*}{Mol3} & 0.772 & 0.010 & Fusarinine-C ornithineesterase inhibitor & \\  & 0.686 & 0.030 & Pro-opiomelanocortin converting enzyme inhibitor & 901 \\  & 0.643 & 0.016 & Preneoplastic conditions treatment & \\ \hline \multirow{3}{*}{Mol4} & 0.917 & 0.002 & MAP kinase 1 inhibitor & \\  & 0.825 & 0.003 & Mycothiol-S-conjugate amidase inhibitor & 109 \\  & 0.699 & 0.003 & Antineoplastic (brain cancer) & \\ \hline \multirow{3}{*}{Mol5} & 0.953 & 0.001 & MAP kinase 1 inhibitor & \\  & 0.807 & 0.002 & Coenzyme-B sulfoethylthiotransferase inhibitor & 68 \\ \cline{1-1}  & 0.805 & 0.003 & Mycothiol-S-conjugate amidase inhibitor & \\ \hline \hline \end{tabular}  
* 1 probable activity, 2 probable inactivity, 3 predicted biological activity, 4 number.  
\end{table} 
Table 3: The predicted biological activities for the four best inhibitors in three targets. The distribution profile of our predicted compounds indicates challenges in crossing the blood-brain barrier (BBB), with scores ranging from 0.03 to 0.28. These scores are comparatively low when compared to the standard values (>2, indicating easy crossing of the BBB). Consequently, their potential neurological effects are diminished due to the low likelihood of crossing this barrier. However, all the molecules exhibit the ability to pass through the skin easily. The percentage of plasma protein binding was consistently low for all molecules, indicating weak binding to plasma proteins such as albumin. This suggests that our compounds have a weak interaction with these proteins, which in turn requires lower doses to reach their intended targets. The compounds' binding fraction should not saturate all the available binding sites on albumin before they are released once more. Metabolic profile analysis revealed that Mol2 and Mol5 inhibited CYP 2C19, while the other compounds were either weak or substrates for cytochromes including CYP 2C9, 2D6 and 3A4. These findings offer insights into the efficacy and toxicity of xenobiotics. If