Table 2.
In Silico ADMET properties of compounds 1(a -b) - 4(a -b).
| Compound | Absorption |
Distribution |
Metabolism |
Excretion | Toxicity |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Water solubi lity (log mol/L) | (human) (% absorbed) | Blood brain barrier Permeabi lity (log BB) | CNS permeab ility (log PS) | CYP |
Total Clearance (log/mL/min/kg) | Oral rat chronic toxicity (LOAEL) | Hepatotoxicity (Yes/No) | |||||||
| 2D6 | 3A4 | (log mg/kg_bw/day)1A2 | 2C19 | 2C9 | 2D6 | 3A4 | ||||||||
| Substrate (Yes/No) | Inhibitor (Yes/No) | |||||||||||||
| 1a | −2.603 | 89.150 | 0.547 | −2.413 | No | No | Yes | No | No | No | No | 0.896 | 1.244 | No |
| 1b | −2.682 | 89.355 | 0.201 | −2.410 | No | No | Yes | No | No | No | No | 0.947 | 1.055 | No |
| 2a | −2.881 | 86.566 | −0.441 | −2.510 | No | No | Yes | No | No | No | No | 0.626 | 1.387 | No |
| 2b | −2.932 | 86.821 | −0.546 | −2.517 | No | No | Yes | No | No | No | No | 0.665 | 1.413 | No |
| 3a | −2.566 | 87.429 | 0.467 | −2.544 | No | No | Yes | No | No | No | No | 0.412 | 1.226 | No |
| 3b | −2.671 | 87.467 | 0.132 | −2.541 | No | No | Yes | No | No | No | No | 0.402 | 1.253 | No |
| 4a | −3.046 | 83.401 | −0.775 | −2.741 | No | No | Yes | No | No | No | No | 0.276 | 1.196 | No |
| 4b | −3.051 | 84.231 | −0.879 | −2.757 | No | No | Yes | No | No | No | No | 0.313 | 1.192 | Yes |
| Nevirapine | −3.510 | 90.421 | −0.112 | −2.881 | No | No | Yes | No | No | No | No | 0.183 | 1.015 | Yes |
Water Solubility = < -4 soluble; Intestinal absorption = Below 30 % indicates poor absorbance; Blood brain barrier Permeability = < -1considered poorly distributed to the brain; CNS (Central Nervous System) permeability = > -2 considered to penetrate the CNS; Total Clearance (logCLtot) = Lower value indicates high drug half lifetime; LOAEL (Lowest Observed Adverse Effect) = Lower value predicts minimum toxicity.