Table 1.
CDOCKER energy, Gold score, ADME prediction of molecules obtained from virtual screening using.
| compounds | Molecular weight (g/mol)a | -Cdocker Energy (kcal/mol) | GOLD score | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Pubchem 100919551 |
652.82 | 100.09 | 62.89 | 4.24 | −4.72 Moderately soluble | Yes, good | low | No | −7.41 | −8.79526 false | 2.69562 true | false | No; 2 violations: MW > 500, N or O > 10 |
|
PubChem 25052589 |
943.14 | 96.60 | 60.34 | 1.84 | −3.88 soluble | Yes, good | low | No | −11.60 | −11.5093 false | −2.86896 true | false | No; 3 violations: MW > 500, N or O > 10 NH or OH > 5 |
|
Pubchem 44273139 |
642.74 | 96.57 | 59.14 | 2.74 | −2.74 Soluble | Yes, good | low | No | −9.66 | −11.9028 false | −0.0144951 true | false | No; 3 violations: MW > 500, N or O > 10 NH or OH > 5 |
|
Pubchem 98170728 |
592.68 | 94.94 | 50.64 | 5.19 | −3.91 soluble | Yes, good | low | No | −7.96 | −6.9075 false | −7.77278 false | false | No; 2 violations: MW > 500, N or O > 10 |
|
Pubchem 102340264 |
712.91 | 94.07 | 58.35 | 4.49 | −6.43 Poorly soluble | Yes, good | low | No | −5.67 | −6.13563 false | −11.9212 false | false | No; 3 violations: MW > 500, N or O > 10 NH or OH > 5 |
|
Pubchem 9959786 |
572.65 | 93.01 | 55.42 | 1.20 | 0.45 Highly soluble | Yes, good | low | No | −12.48 | −10.6017 false | −1.6592 true | false | No; 3 violations: MW > 500, N or O > 10 NH or OH > 5 |
|
Pubchem 131698223 |
652.71 | 92.16 | 62.67 | 3.24 | −4.01 Moderately soluble | Yes, good | low | No | −8.31 | −3.88847 false | −9.86718 false | false | No; 2 violations: MW > 500, N or O > 10 |
|
Pubchem 134827489 |
599.72 | 86.49 | 56.09 | 1.40 | −0.06 Highly soluble | Yes, optimal | low | No | −11.97 | −5.7308 false | −1.1849 true | false | No; 3 violations: MW > 500, N or O > 10 NH or OH > 5 |
| Molecule from covid19 database | 626.71 | 86.15 | 58.69 | 3.06 | −3.30 soluble | Yes, good | low | No | −9.56 | −12.9677 false | −8.22286 false | false | No; 2 violations: MW > 500, N or O > 10 |
|
Pubchem 44326934 |
485.66 | 74.01 | 59.46 | 4.18 | −3.83 soluble | Yes, good | high | No | −6.74 | −6.32064 false | −6.96698 false | false | Yes; 0 violation |
|
Pubchem 134827316 |
496.53 | 73.99 | 50.80 | 1.64 | −1.42 Very soluble | Yes, good | low | No | −9.83 | −11.7972 false | −0.12871 true | false | Yes; 1 violation: N or O > 10 |
a
SwissADME website.
b
ADMET protocol of Discovery Studio software.