Table 3.
Computational values of toxicity and carcinogenicity predicted for Shikonin and top four filtered molecules by Biovia Discovery Studio.
| Parameters | Shikonin | ZINC31168041 | ZINC31168045 | ZINC31168048 | ZINC31168554 |
|---|---|---|---|---|---|
| Rate of Oral LD50 (g/kg body weight) | 1.33207 | 4.97354 | 4.97354 | 4.97354 | 1.84165 |
| Rat inhalation LC50 (mg/m3/h) | 2359.66 | 1288.65 | 1288.65 | 1288.65 | 7376.76 |
| Daphnia EC50 (mg/mL) | 25.4641 | 1.89946 | 1.89946 | 1.89946 | 506.316 |
| Rat chronic LOEAL (g/kg body weight) | 0.0825521 | 0.0370396 | 0.0370396 | 0.0370396 | 0.220851 |
| Fathead minnow LC50 (g/L) | 0.0185828 | 0.000967424 | 0.000967424 | 0.000967424 | 0.802847 |
| Carcinogenic potency TD50 (mg/kg body weight/day) | |||||
| Mouse | 132.774 | 176.288 | 176.288 | 176.288 | 339.579 |
| Rat | 25.1746 | 9.39947 | 9.39947 | 9.39947 | 7.86891 |
| Rat maximum tolerated dose (g/kg body weight) | 0.697318 | 0.938401 | 0.938401 | 0.938401 | 1.03762 |
| Ames mutagenicity | Non-Mutagen | Non-Mutagen | Non-Mutagen | Non-Mutagen | Non-Mutagen |
| Developmental toxicity potential | Toxic | Toxic | Toxic | Toxic | Toxic |
| Aerobic biodegradability | Degradable | Degradable | Degradable | Degradable | Degradable |
| Ocular irritancy | None | None | None | None | Moderate |
| Skin irritancy | None | Mild | Mild | Mild | None |
Abbreviations: LD50, lethal dose 50%; LC50, lethal concentration 50%; EC50, effective concentration 50%; LOAEL, lowest observed adverse effect level; TD50, tumorigenic dose 50%.