Table 4 (a) The Lipinski’s rule of five attributes of shortlisted phytochemicals.
Phytochemicals | miLogP | TPSA | natoms | MW | nON | nOHNH | nviolation | nrotb | volume |
|---|---|---|---|---|---|---|---|---|---|
Isobavachin | 4.45 | 66.76 | 24 | 324.38 | 4 | 2 | 0 | 3 | 299.58 |
Glabranin | 4.85 | 66.76 | 24 | 324.38 | 4 | 2 | 0 | 3 | 299.58 |
Anthocyanin | 1.31 | 11.17 | 16 | 207.25 | 1 | 0 | 0 | 1 | 194.72 |
Eriosemation | 4.85 | 70.67 | 23 | 314.38 | 4 | 2 | 0 | 4 | 299.30 |
Phytochemicals | GPCR ligand | Ion channel modulator | Kinase inhibitor | Nuclear receptor ligand | Protease inhibitor | Enzyme inhibitor | |||
Isobavachin | 0.26 | −0.13 | −0.18 | 0.72 | 0.09 | 0.44 | |||
Glabranin | 0.22 | −0.05 | −0.15 | 0.72 | 0.11 | 0.45 | |||
Anthocyanin | −0.61 | −0.30 | −0.57 | −0.65 | −0.75 | −0.38 | |||
Eriosemation | 0.11 | −0.11 | −0.23 | 0.42 | −0.24 | 0.48 |
