Table 5.
ADME property prediction for the major selected bioactive compounds of M. capitulata, obtained using Swiss ADME online tool [17].
| Compounds | MW 1 | HBA 2 | HBD 3 | Log P 4 | MR 5 | Rule of Five 6 |
|---|---|---|---|---|---|---|
| 3-(4-hydroxy-3-methoxyphenyl)acrylaldehyde | 178.18 | 3 | 1 | 1.56 | 50.06 | 0 |
| 4-hydroxybenzaldehyde | 122.12 | 2 | 1 | 1.17 | 33.85 | 0 |
| Orcinol glucoside | 286.28 | 7 | 5 | −0.47 | 67.58 | 0 |
| Pilosidine | 478.45 | 11 | 7 | −0.10 | 114.99 | 2 |
| Capituloside | 478.45 | 11 | 7 | −0.10 | 114.99 | 2 |
| Curcapital | 310.26 | 6 | 4 | 1.97 | 84.71 | 0 |
| Crassifogenin C | 348.30 | 8 | 6 | 0.54 | 84.81 | 1 |
| Breviscaside A | 480.46 | 11 | 8 | −0.10 | 115.61 | 2 |
| Methyl-4-O-coumaroylquinate | 352.34 | 8 | 4 | 0.42 | 85.80 | 0 |
| 2,6-dimeyhoxy-benzoic acid | 182.17 | 4 | 1 | 1.18 | 46.39 | 0 |
1 MW: Molecular weight-(acceptable range: <500 g/mol); 2 Hydrogen bond acceptor (HBA)-(Acceptable range: ≤10); 3 Hydrogen bond donor (HBD) (Acceptable range: ≤5); 4 Lipophilicity (Log Po/w) (acceptable range < 5); 5 Molar refractivity (MR) should be between 40 and 130. 6 Rule of five: Number of violations of Lipinski’s rule of five: accepted range: 0–4.