Table 1. Screening of active compounds using ADMET criteria.
Sl. No | Compound Names | PubChem CID | Oral bioavailability (OB≥30%) | Druglikeness (DL≥ 0.18) | Lipinski’s rule of five (LR) | Clearness (CL 5 ≥ 15 ml/min/kg) | Drug half-life (HL<3h) | Molecular Weight (MW 100–600) | Hydrogen bond acceptor (0~12) | Hydrogen bond donor (0~7) | TPSA (0–140) |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | Dihydroquercetin | 439533 | Moderate | 2.30 | Accepted | 9.517 | 0.850 | 304.060 | 7 | 5 | 127.450 |
2 | Tetrahydrosappanone A trimethyl ether | 6708784 | Pass | 1.35 | Accepted | 11.315 | 0.478 | 330.150 | 5 | 1 | 57.150 |
3 | 7-Hydroxyetodolac | 14112821 | Pass | 1.68 | Accepted | 6.427 | 0.830 | 303.150 | 5 | 3 | 82.550 |
4 | Deoxysappanone B 7,3’-dimethyl ether acetate | 6708755 | Pass | 1.32 | Accepted | 6.435 | 0.318 | 356.130 | 6 | 0 | 71.060 |
5 | Cortol | 246873 | Moderate | 0.49 | Accepted | 11.072 | 0.202 | 368.260 | 5 | 5 | 101.150 |
6 | Tiamulin | 656958 | Pass | 1.31 | Accepted | 15.755 | 0.358 | 493.320 | 5 | 1 | 66.840 |
7 | p-γ-Dihydroxyphenylbutazone | 4781 | Pass | 6.74 | Accepted | 12.780 | 0.882 | 340.140 | 6 | 3 | 89.870 |
8 | Didesmethylimipramine | 159642 | Moderate | 0.45 | Accepted | 10.188 | 0.085 | 252.160 | 2 | 2 | 29.260 |
9 | Trimipramine | 5584 | Pass | 5.25 | Accepted | 10.654 | 0.045 | 294.210 | 2 | 0 | 6.480 |
10 | (1-Cyclopropylethyl) methylamine | 16772299 | Pass | 2.81 | Accepted | 10.507 | 0.495 | 99.100 | 1 | 1 | 12.030 |
11 | Stigmasta-4,6,22-trien-3beta-ol | 91744920 | Moderate | 1.03 | Accepted | 15.413 | 0.026 | 410.350 | 1 | 1 | 20.230 |
12 | Caffeic acid | 689043 | Moderate | 1.62 | Accepted | 10.973 | 0.930 | 180.040 | 4 | 3 | 77.760 |
13 | Syringic acid | 10742 | Pass | 1.99 | Accepted | 7.208 | 0.946 | 198.050 | 5 | 2 | 75.990 |