Table 3.
Selected Qikprop descriptors of the top three polyphenols and the control compounds.
| Compound | mol_MW 1 | QPlogS 2 | RO5 3 | RO3 4 |
|---|---|---|---|---|
| Cyanidin 3-O-rutinoside | 596.541 | −2.112 | 3 | 2 |
| Petunidin 3,5-O-diglucoside | 642.566 | −1.187 | 3 | 2 |
| Delphinidin 3-O-rutinoside | 612.540 | −2.663 | 3 | 2 |
| Remdesivir-TP | 531.205 | −1.742 | 3 | 1 |
| TF3 | 868.714 | −4.852 | 3 | 2 |
| Swertiapuniside | 531.205 | −1.742 | 3 | 1 |
1 mol_MW represents molecular weight of the molecule. The recommended range is 130.0–725.0. 2 QPlogS is the predicted aqueous solubility. The recommended range is −6.5~0.5. 3 RO5: number of violations of Lipinski’s rule of five [48]. The recommended range: maximum is 4. 4 RO3: Number of violations of Jorgensen’s rule of three [49]. The recommended range: maximum is 3.