Table 3 ADMET properties of the selected bioactive compounds.
ADMET | Esculetin | Aloe emodin | Chrysophanic acid | Aloesin |
|---|---|---|---|---|
Absorption | ||||
Water solubility | −2.497 | −3.104 | −3.077 | −2.309 |
CaCO2 permeability | 0.301 | −0.233 | 1.298 | 0.305 |
Intestinal absorption (human) | 86.291 | 74.179 | 96.558 | 46.247 |
Skin permeability | −2.796 | −2.743 | −2.83 | −2.736 |
P-glycoprotein substrate | Yes | Yes | Yes | Yes |
P-glycoprotein I inhibitor | No | No | No | No |
P-glycoprotein II inhibitor | No | No | No | No |
Distribution | ||||
VDss (human) | 0.528 | 0.671 | 0.272 | 0.212 |
Fraction unbound (human) | 0.484 | 0.226 | 0.154 | 0.416 |
BBB permeability | 0.025 | −0.729 | 0.212 | −1.29 |
CNS permeability | −2.296 | −2.466 | −2.111 | −3.783 |
Metabolism | ||||
CYP2D6 substrate | No | No | No | No |
CYP3A4 substrate | No | No | No | No |
CYP1A2 inhibitor | Yes | Yes | Yes | No |
CYP2C19 inhibitor | No | No | No | No |
CYP2C9 inhibitor | No | No | No | No |
CYP2D6 inhibitor | No | No | No | No |
CYP3A4 inhibitor | No | No | No | No |
Excretion | ||||
Total clearance | 0.671 | 0.008 | 0.02 | 0.456 |
Renal OCT2 substrate | No | No | No | No |
Toxicity | ||||
AMES toxicity | No | Yes | Yes | No |
Max. tolerated dose (human) | −0.262 | −0.089 | −0.256 | 0.437 |
hERG I inhibitor | No | No | No | No |
hERG II inhibitor | No | No | No | No |
Oral rat acute toxicity (LD50) | 2.337 | 2.329 | 2.275 | 2.47 |
Oral rat chronic toxicity (LOAEL) | 1.504 | 1.878 | 2.057 | 3.95 |
Hepatotoxicity | No | No | No | Yes |
Skin sensitisation | No | No | No | No |
T.Pyriformis toxicity | 0.39 | 0.563 | 0.794 | 0.285 |
Minnow toxicity | 2.341 | 2.337 | 1.603 | 4.394 |
