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. 2023 Jan 30;18(1):e0280847. doi: 10.1371/journal.pone.0280847

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