Table 2.
Prediction of ADME properties of some potential protease inhibitors of covid19 using.
| compounds | Molecular weight (g/mol)a | -Cdocker Energy (kcal/mol) | Log po/wa | Log Sa | drug likeness based on solubility levelb | GI levela&b | BBB permeanta&b | Log Kp (skin permeation) cm/sa | CYP2D6 inhibitorb | Hepatotoxicb | PPBb < (plasma protein binding) | drug likeness based on Lipinski rulea |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ML188 | 433.54 | 32.31 | 4.13 | −5.46 Moderately soluble | Yes, low | high | no | −5.42 | −10.425 false | −5.04757 false | false | Yes; 0 violation |
| Lopinavir | 628.80 | 50.95 | 4.22 | −6.64 Poorly soluble |
Yes, good | high | no | −5.93 | −3.68473 false | 2.1839 true | true | Yes; 1 violation: MW > 500 |
| Remdesvir | 602.58 | 21.04 | 3.40 | −4.12 Moderately soluble |
Yes, low | low | no | −8.62 | −9.08578 false | −0.643255 true | false | No; 2 violations: MW > 500, N or O > 10 |
| Nelfinavir | 567.78 | 23.94 | 4.24 | −6.36 Poorly soluble |
Yes, low | low | no | −5.74 | −44.2708 false | −3.35042 true | true | Yes; 1 violation: MW > 500 |
| Ritonavir | 720.94 | 61.21 | 4.38 | −6.99 Poorly soluble |
Yes, low | low | no | −6.40 | 24.7098 true | 28.7074 true | false | No; 2 violations: MW > 500, N or O > 10 |
| α-Ketoamide (11r) | 566.65 | 50.28 | 2.51 | −4.81 Moderately soluble |
Yes, good | low | no | −7.28 | −10.5278 false | −8.63411 false | false | Yes; 1 violation: MW > 500 |
a
SwissADME website.
b
ADMET protocol of Discovery Studio software.