Table 6. ADMET predicted profile (classification analysis).
| PD1-PDL1 inhibitor Established drug (BMS-202) CID:117951478 | XGIQBUNWFCCMAS-UHFFFAOYSA-N Virtual Screened Drug CID: 127263272 | ||
| Model Absorption | Result | Probability | Probability |
| Blood-Brain Barrier | BBB+ | 0.6472 | 0.7091 |
| Human Intestinal Absorption | HIA+ | 0.9776 | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.5102 | 0.5251 |
| P-glycoprotein Substrate | Substrate | 0.862 | 0.8376 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8351 | 0.8626 |
| Non-inhibitor | 0.9433 | 0.9246 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7057 | 0.7043 |
| Distribution | |||
| Subcellular localization | Mitochondria | 0.8594 | 0.812 |
| Metabolism | |||
| CYP450 2C9 Substrate | Non-substrate | 0.7944 | 0.7499 |
| CYP450 2D6 Substrate | Non-substrate | 0.6615 | 0.6547 |
| CYP450 3A4 Substrate | Substrate | 0.5915 | 0.6428 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5345 | 0.5766 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.876 | 0.8296 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7646 | 0.716 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8901 | 0.8184 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6304 | 0.5114 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8936 | 0.852 |
| Excretion | |||
| Toxicity | |||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9626 | 0.96 |
| Inhibitor | 0.8081 | 0.8063 | |
| AMES Toxicity | Non AMES toxic | 0.7298 | 0.6513 |
| Carcinogens | Non-carcinogens | 0.8488 | 0.7883 |
| Fish Toxicity | High FHMT | 0.9277 | 0.9499 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9196 | 0.9733 |
| Honey Bee Toxicity | Low HBT | 0.8083 | 0.8412 |
| Biodegradation | Not ready biodegradable | 0.9959 | 1 |
| Acute Oral Toxicity | III | 0.7035 | 0.6799 |
| Carcinogenicity (Three-class) | Non-required | 0.6788 | 0.6531 |