Table 4: ADMET profile and drug likeness of the five hit compounds including the natural substrate using SWISS-ADME server.
|
Molecule |
Compounds |
Mol MW |
dHB |
aHB |
RO5 |
GI absorption |
logKp (cm/s) |
BBB permeant |
PSA |
Pgp substrate |
|
Molecule1 |
cis,cis-linoleic acid |
280.4 |
1 |
2 |
1 |
High |
-3.05 |
Yes |
37.3 |
No |
|
Molecule 2 |
3-hydroxydecanoic acid |
188.26 |
2 |
3 |
0 |
High |
-5.66 |
Yes |
57.53 |
No |
|
Molecule 3 |
n-pentadecanoic acid |
242.4 |
1 |
2 |
0 |
High |
-3.07 |
Yes |
37.3 |
No |
|
Molecule 4 |
palmitic acid |
256.42 |
1 |
2 |
1 |
High |
-2.77 |
Yes |
37.3 |
No |
|
Molecule 5 |
Resveratrol |
228.24 |
3 |
3 |
0 |
High |
-5.47 |
Yes |
60.69 |
No |
|
Molecule 6 |
3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one |
144.13 |
2 |
4 |
0 |
High |
-7.44 |
No |
66.76 |
No |
|
Molecule 7 |
Sulforaphane |
177.29 |
0 |
2 |
0 |
High |
-6.38 |
No |
80.73 |
No |
|
Molecule 8 |
Chlormethiazole |
161.65 |
0 |
1 |
0 |
High |
-5.78 |
Yes |
41.13 |
No |