Table 5.
ADMET properties of compound 4 and amphotericin B.
| Property | Model Name | Predicted Value | Units | |
|---|---|---|---|---|
| 4 | Amph B * | |||
| Absorption | Caco2 permeability Intestinal absorption (human) Skin Permeability |
1.308 91.101 −3.125 |
−0.597 0 −2.735 |
log Papp in 10−6 cm/s % Absorbed log Kp |
| Distribution | VDss (human) BBB permeability CNS permeability |
0.492 0.27 −2.386 |
−0.37 −2.508 −3.718 |
log L/Kg log BB log PS |
| Metabolism | CYP2D6 inhibitor CYP3A4 inhibitor |
No No |
No No |
Yes/No Yes/No |
| Excretion | Total Clearance Renal OCT2 substrate |
1.22 No |
−1.495 No |
log mL/min/Kg Yes/No |
| Toxicity | Oral Rat Acute Toxicity (LD50) Oral Rat Chronic Toxicity Hepatotoxicity |
1.968 2.766 No |
2.518 2.049 No |
mol/Kg log mg/Kg_bw/day Yes/No |
* Amph B: amphotericin B.