International Journal of Phytomedicine and Phytotherapy
Table 5 In silico physicochemical and ADMETa parameters of flavonoids with highest binding affinities on interacting with 3CLpro of SARS-CoV-2
Properties | Isonymphaeol B | Baicalin | Abyssinone II | Apigetrin | Tomentin A |
|---|---|---|---|---|---|
Formula | C25H28O6 | C21H18O11 | C20H20O4 | C21H20O10 | C25H30O7 |
Molecular weight (g/mol) | 424.49 | 446.36 | 324.37 | 432.38 | 442.50 |
Num. heavy atoms | 31 | 32 | 24 | 31 | 32 |
Num. arom. heavy atoms | 12 | 16 | 12 | 16 | 12 |
Fraction Csp3 | 0.32 | 0.24 | 0.25 | 0.29 | 0.48 |
Num. rotatable bonds | 6 | 4 | 3 | 4 | 5 |
Num. H-bond acceptors | 6 | 11 | 4 | 10 | 7 |
Num. H-bond donors | 4 | 6 | 2 | 6 | 4 |
Molar Refractivity | 120.87 | 106.72 | 93.27 | 106.11 | 120.61 |
XLOGP3 | 5.80 | 1.11 | 4.22 | 1.81 | 4.01 |
Lipinski violation* | 0 | 2 | 0 | 0 | 0 |
Water Solubility | |||||
 Log S (ESOL) | -6.02 | -3.41 | -4.68 | -3.78 | -5.06 |
 Solubility (mg/ml) | 4.09 × 10–04 | 1.73 × 10–01 | 6.75 × 10–03 | 7.19 × 10–02 | 3.88 × 10–03 |
 Class | Poorly soluble | Soluble | Moderately soluble | Soluble | Moderately soluble |
ADMET | |||||
 GI absorption | High | Low | High | Low | High |
 BBB permeant | No | No | Yes | No | No |
 P-gp substrate | No | Yes | No | Yes | Yes |
 CYP1A2 inhibitor | Yes | No | Yes | No | No |
 CYP2C19 inhibitor | No | No | Yes | No | No |
 CYP2C9 inhibitor | Yes | No | Yes | No | No |
 CYP2D6 inhibitor | No | No | Yes | No | No |
 CYP3A4 inhibitor | Yes | No | Yes | No | No |
 Log Kp (cm/s) (skin permeation) | -4.77 | -8.23 | -5.28 | -7.65 | -6.15 |
 hERG Channel Blockers | No | Yes | Yes | No | No |
 Ames Mutagenicity | Negative | Positive | Negative | Positive | Negative |
 H-HT | Negative | Negative | Positive | Positive | Negative |