Table 5. ADMET Predicted Profile and Classification.
| Best Virtual Screened Drug:PubChem CID 76749591 | Best Established Drug: CP 690,550 (Tofacitinib) | |||
| Model | Result | Probability | Result | Probability |
| Absorption | ||||
| Blood-Brain Barrier | BBB+ | 0.9598 | BBB+ | 0.9568 |
| Human Intestinal Absorption | HIA+ | 0.9956 | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2- | 0.5686 | Caco2+ | 0.5154 |
| P-glycoprotein Substrate | Substrate | 0.6712 | Substrate | 0.6524 |
| P-glycoprotein Inhibitor | Inhibitor | 0.932 | Inhibitor | 0.7609 |
| Inhibitor | 0.9773 | Inhibitor | 0.8898 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5956 | Inhibitor | 0.6368 |
| Distribution | ||||
| Subcellular localization | Mitochondria | 0.3864 | Mitochondria | 0.37 |
| Metabolism | ||||
| CYP450 2C9 Substrate | Non-substrate | 0.8175 | Non-substrate | 0.8246 |
| CYP450 2D6 Substrate | Non-substrate | 0.7281 | Non-substrate | 0.723 |
| CYP450 3A4 Substrate | Substrate | 0.6923 | Substrate | 0.7649 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7134 | Non-inhibitor | 0.734 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5072 | Non-inhibitor | 0.8014 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9081 | Non-inhibitor | 0.9537 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5384 | Non-inhibitor | 0.8036 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6549 | Non-inhibitor | 0.9307 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5527 | Low CYP Inhibitory Promiscuity | 0.7937 |
| Toxicity | ||||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.6427 | Weak inhibitor | 0.5995 |
| Inhibitor | 0.518 | Inhibitor | 0.7324 | |
| AMES Toxicity | Non AMES toxic | 0.5407 | Non AMES toxic | 0.5492 |
| Carcinogens | Non-carcinogens | 0.8741 | Non-carcinogens | 0.9032 |
| Fish Toxicity | High FHMT | 0.9553 | High FHMT | 0.7677 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9269 | High TPT | 0.8348 |
| Honey Bee Toxicity | Low HBT | 0.8765 | Low HBT | 0.8848 |
| Biodegradation | Not ready biodegradable | 0.9934 | Not ready biodegradable | 0.9956 |
| Acute Oral Toxicity | III | 0.6154 | III | 0.6845 |
| Carcinogenicity (Three-class) | Non-required | 0.5991 | Non-required | 0.6912 |