Table 4. Drug-Likeness Assessment of W. coagulans Compoundsa.
| Compound | Mutagenicity scorea | Tumorigenicity scorea | Irritating effect scorea | Reproductive effect scorea | log S | c Log P | Solubility | TPSA | Drug likeness | Drug score |
|---|---|---|---|---|---|---|---|---|---|---|
| 3β hydroxyl-2,3-dihydrowithanolide F | 1 | 1 | 1 | 0.8 | 0.739 | 2.21 | –3.96 | 124.2 | 1.31 | 0.46 |
| 17β hydroxywithanolide K | 1 | 1 | 1 | 0.8 | 0.704 | 2.78 | –4.13 | 104 | –0.63 | 0.35 |
| Ajugin E | 1 | 1 | 1 | 0.8 | 0.798 | 1.86 | –3.62 | 124.2 | 1.65 | 0.5 |
| Coagulanolide | 1 | 1 | 1 | 0.8 | 0.78 | 1.93 | –3.73 | 124.2 | –0.08 | 0.4 |
| Coagulin C | 1 | 1 | 1 | 0.8 | 0.596 | 3.31 | –4.61 | 72.83 | –0.59 | 0.33 |
| Ergosta 5,25-diene 3β,24-diol | 1 | 1 | 1 | 1 | 0.299 | 6.74 | –5.85 | 40.46 | –12.72 | 0.16 |
| Withacoagulin | 1 | 1 | 1 | 1 | 0.677 | 3.4 | –4.26 | 83.83 | 1.24 | 0.56 |
| Withaferin A | 1 | 1 | 1 | 0.8 | 0.629 | 2.49 | –4.47 | 96.36 | 1.69 | 0.46 |
| Withanolide B | 1 | 0.8 | 0.8 | 0.8 | 0.505 | 3.42 | –4.98 | 76.13 | –1.04 | 0.18 |
| Withanolide D | 1 | 1 | 1 | 0.8 | 0.616 | 2.56 | –4.53 | 96.36 | 0.14 | 0.38 |
| Withanolide E | 1 | 1 | 1 | 0.8 | 0.726 | 1.77 | –4.03 | 116.5 | –0.41 | 0.37 |
| Withanolide G | 1 | 1 | 1 | 1 | 0.603 | 3.61 | –4.58 | 83.83 | –0.34 | 0.42 |
| Withanolide J | 1 | 1 | 1 | 0.8 | 0.704 | 2.78 | –4.13 | 104 | –0.2 | 0.37 |
| Withanolide L | 1 | 1 | 1 | 1 | 0.664 | 3.5 | –4.32 | 83.83 | –0.29 | 0.44 |
| Withanolide M | 1 | 1 | 1 | 0.8 | 0.687 | 2.49 | –4.21 | 96.36 | –0.21 | 0.37 |
| Withanolide N | 1 | 1 | 1 | 1 | 0.677 | 3.43 | –4.26 | 83.83 | 1.69 | 0.58 |
| Withanolide O | 1 | 1 | 1 | 1 | 0.661 | 3.68 | –4.33 | 83.83 | 0.85 | 0.52 |
| Withanolide P | 1 | 1 | 1 | 0.8 | 0.603 | 3.64 | –4.58 | 83.83 | –0.49 | 0.32 |
| Withanolide Q | 0.8 | 1 | 1 | 0.8 | 0.706 | 2.69 | –4.12 | 104 | 2 | 0.39 |
| Withanolide R | 1 | 0.8 | 0.8 | 0.8 | 0.604 | 2.57 | –4.58 | 96.36 | –0.88 | 0.2 |
a
No risk = 1 and moderate risk = 0.8.