Table 4. Physicochemical properties and pharmacokinetic predictions of the top 3 selected compounds of the study by SwissADME.
|
Properties |
Parameters |
Compounds |
|||
|
CID 445154 Resveratrol (Control) |
CID 4970 (Protopine) |
CID 92782 (Gibberellin A7) |
CID 6466 (Gibberellic acid) |
||
|
Physicochemical Properties |
Molecular weight |
228.24 g/mol |
353.37 g/mol |
330.37 g/mol |
346.37 g/mol |
|
Number of heavy atoms |
17 |
26 |
24 |
25 |
|
|
Rotatable bonds |
2 |
0 |
1 |
1 |
|
|
Hydrogen bond acceptors |
3 |
6 |
5 |
6 |
|
|
Hydrogen bond doners |
3 |
0 |
2 |
3 |
|
|
TPSA (Å2) |
60.69 Ų |
57.23 Ų |
83.83 Ų |
104.06 Ų |
|
|
Lipophilicity |
Log Po/w (MLogP) |
2.48 |
1.90 |
2.47 |
1.66 |
|
Water solubility |
LogS (ESOL) and solubility class |
-3.62 (Soluble) |
-4.13 (Moderately soluble) |
-2.89 (Soluble) |
-2.07 (Soluble) |
|
Pharmacokinetics |
GI absorption |
High |
High |
High |
High |
|
Drug likeliness |
Bioavailability Score |
0.55 |
0.55 |
0.56 |
0.56 |
|
Lipinski, Violation |
Yes; 0 violation |
Yes; 0 violation |
Yes; 0 violation |
Yes; 0 violation |
|
* TPSA- Topological polar surface area, ESOL- Estimated Solubility, GI absorption- Gastrointestinal absorption, Å-Angstrom, and control- resveratrol.