Table 3.
ADMET prediction of the tested sesquiterpenes using QickProp.
| Molecule | mol_MW | #Stars | #rtvFG | CNS | SASA | donorHB | accptHB | QPlogPo/w | QPlogHERG | QPPCaco | QPlogBB | #metab | QPlogKhsa | Percent HumanOral Absorption |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Recommended Range | (130–725) | (0.0–5.0) | (0–2) | (−2 Inactive) (+2 Active) | (300–1000) | (0–6) | (2.0–20.0) | (−2–6.5) | Concern Below −5 | <25 Poor, >500 Great | (−3–1.2) | (1–8) | (−1.5–1.5) | (<25% Poor; >80% High) |
| 1 | 358.48 | 0.00 | 2.00 | 0.00 | 590.81 | 1.00 | 5.50 | 3.46 | −3.66 | 1182.68 | −0.51 | 4.00 | 0.46 | 100.00 |
| 2 | 358.48 | 0.00 | 2.00 | 0.00 | 587.02 | 1.00 | 5.50 | 3.40 | −3.59 | 1076.04 | −0.54 | 4.00 | 0.45 | 100.00 |
| 3 | 358.48 | 0.00 | 2.00 | 0.00 | 603.35 | 1.00 | 5.50 | 3.45 | −3.87 | 902.98 | −0.64 | 4.00 | 0.49 | 100.00 |
| 4 | 356.46 | 1.00 | 0.00 | 0.00 | 573.09 | 0.00 | 5.50 | 3.29 | −3.50 | 1942.90 | −0.12 | 3.00 | 0.27 | 100.00 |
| 5 | 356.46 | 1.00 | 0.00 | 0.00 | 567.60 | 0.00 | 5.50 | 3.23 | −3.38 | 1659.36 | −0.17 | 3.00 | 0.27 | 100.00 |
| 6 | 356.46 | 1.00 | 0.00 | 0.00 | 575.08 | 0.00 | 5.50 | 3.26 | −3.56 | 1778.31 | −0.16 | 3.00 | 0.27 | 100.00 |
| 7 | 356.46 | 1.00 | 0.00 | 0.00 | 570.26 | 0.00 | 5.50 | 3.26 | −3.50 | 1751.98 | −0.15 | 3.00 | 0.27 | 100.00 |
| 8 | 356.46 | 1.00 | 0.00 | 0.00 | 582.17 | 0.00 | 5.50 | 3.30 | −3.66 | 1521.91 | −0.22 | 3.00 | 0.31 | 100.00 |
| 9 | 356.46 | 1.00 | 0.00 | 0.00 | 567.44 | 0.00 | 5.50 | 3.24 | −3.32 | 1484.16 | −0.20 | 3.00 | 0.29 | 100.00 |
| 10 | 356.46 | 1.00 | 0.00 | 0.00 | 587.87 | 0.00 | 5.50 | 3.29 | −3.78 | 1451.01 | −0.26 | 3.00 | 0.31 | 100.00 |
| 11 | 358.48 | 0.00 | 2.00 | 0.00 | 593.80 | 1.00 | 5.50 | 3.46 | −3.75 | 1173.47 | −0.52 | 5.00 | 0.46 | 100.00 |
| 12 | 358.48 | 0.00 | 2.00 | −1.00 | 621.90 | 1.00 | 5.50 | 3.47 | −4.21 | 737.72 | −0.77 | 5.00 | 0.52 | 100.00 |
| 13 | 358.48 | 0.00 | 2.00 | −1.00 | 609.27 | 1.00 | 5.50 | 3.39 | −3.85 | 768.06 | −0.72 | 3.00 | 0.50 | 100.00 |
| 14 | 358.48 | 0.00 | 2.00 | 0.00 | 604.81 | 1.00 | 5.50 | 3.53 | −3.78 | 1069.35 | −0.57 | 5.00 | 0.51 | 100.00 |
| 15 | 358.48 | 0.00 | 2.00 | −1.00 | 620.06 | 1.00 | 5.50 | 3.45 | −4.10 | 701.23 | −0.78 | 5.00 | 0.52 | 100.00 |
| 16 | 358.48 | 0.00 | 2.00 | −1.00 | 607.51 | 1.00 | 5.50 | 3.43 | −3.91 | 760.42 | −0.71 | 6.00 | 0.50 | 100.00 |
| 17 | 358.48 | 0.00 | 2.00 | −1.00 | 607.82 | 1.00 | 5.50 | 3.42 | −3.93 | 749.67 | −0.72 | 6.00 | 0.50 | 100.00 |
| 18 | 344.45 | 0.00 | 2.00 | −1.00 | 613.23 | 1.00 | 5.50 | 3.30 | −4.02 | 715.47 | −0.77 | 6.00 | 0.46 | 100.00 |
| 19 | 356.46 | 1.00 | 0.00 | 0.00 | 598.49 | 0.00 | 5.50 | 3.34 | −3.94 | 1279.73 | −0.32 | 4.00 | 0.35 | 100.00 |
| 20 | 356.46 | 1.00 | 0.00 | 0.00 | 598.60 | 0.00 | 5.50 | 3.38 | −3.90 | 1348.28 | −0.30 | 4.00 | 0.36 | 100.00 |
| 21 | 358.48 | 1.00 | 0.00 | 0.00 | 595.10 | 0.00 | 5.50 | 3.30 | −3.72 | 1200.63 | −0.34 | 2.00 | 0.35 | 100.00 |
| 22 | 358.48 | 1.00 | 0.00 | 0.00 | 596.11 | 0.00 | 5.50 | 3.33 | −3.74 | 1332.29 | −0.30 | 2.00 | 0.36 | 100.00 |
| 23 | 358.48 | 0.00 | 2.00 | 0.00 | 603.69 | 1.00 | 5.50 | 3.40 | −3.76 | 861.92 | −0.66 | 3.00 | 0.49 | 100.00 |
| 24 | 356.46 | 1.00 | 0.00 | 0.00 | 572.49 | 0.00 | 5.50 | 3.24 | −3.41 | 1899.93 | −0.13 | 2.00 | 0.27 | 100.00 |
| 25 | 343.47 | 0.00 | 2.00 | −1.00 | 569.45 | 2.50 | 5.75 | 2.50 | −3.62 | 347.02 | −0.96 | 4.00 | 0.27 | 87.04 |
| 26 | 343.47 | 0.00 | 2.00 | −1.00 | 561.62 | 2.50 | 5.75 | 2.43 | −3.46 | 314.54 | −0.98 | 4.00 | 0.26 | 85.85 |
| 27 | 357.49 | 0.00 | 2.00 | 0.00 | 605.48 | 2.00 | 5.75 | 3.23 | −3.86 | 834.01 | −0.67 | 5.00 | 0.44 | 100.00 |
| 28 | 401.50 | 0.00 | 0.00 | −2.00 | 647.79 | 3.00 | 7.75 | 2.60 | −2.32 | 23.48 | −1.76 | 6.00 | 0.02 | 66.70 |
| 29 | 415.53 | 0.00 | 2.00 | −2.00 | 687.22 | 2.00 | 6.75 | 3.68 | −2.66 | 24.51 | −1.88 | 6.00 | 0.34 | 73.34 |
| 30 | 399.57 | 0.00 | 0.00 | −1.00 | 697.89 | 2.00 | 4.50 | 4.94 | −4.54 | 1304.45 | −0.75 | 4.00 | 0.97 | 100.00 |
| 31 | 399.57 | 0.00 | 0.00 | −1.00 | 665.46 | 2.00 | 4.50 | 4.80 | −4.02 | 1148.84 | −0.74 | 4.00 | 0.93 | 100.00 |
| 32 | 413.60 | 0.00 | 0.00 | −1.00 | 724.46 | 2.00 | 4.50 | 5.26 | −4.69 | 1304.85 | −0.83 | 4.00 | 1.06 | 100.00 |
| 32 | 413.60 | 2.00 | 0.00 | −1.00 | 732.98 | 2.00 | 4.50 | 5.27 | −4.80 | 1146.67 | −0.91 | 4.00 | 1.08 | 100.00 |
| 33 | 413.60 | 0.00 | 0.00 | −1.00 | 712.20 | 2.00 | 4.50 | 5.25 | −4.54 | 1450.92 | −0.76 | 4.00 | 1.05 | 100.00 |
| 34 | 445.56 | 0.00 | 0.00 | −2.00 | 649.73 | 3.00 | 7.20 | 3.39 | −1.74 | 27.35 | −1.73 | 6.00 | 0.22 | 72.53 |
| 35 | 447.62 | 0.00 | 2.00 | −1.00 | 750.39 | 1.00 | 7.00 | 4.95 | −5.55 | 1120.27 | −0.79 | 5.00 | 0.88 | 100.00 |
| 36 | 447.62 | 0.00 | 2.00 | −1.00 | 738.69 | 1.00 | 7.00 | 4.90 | −5.31 | 959.48 | −0.82 | 5.00 | 0.89 | 100.00 |
| 37 | 437.58 | 0.00 | 2.00 | −2.00 | 733.50 | 3.00 | 7.25 | 3.79 | −5.31 | 363.49 | −1.37 | 6.00 | 0.58 | 94.97 |
| 38 | 343.47 | 0.00 | 2.00 | −2.00 | 597.78 | 2.50 | 5.75 | 2.48 | −4.13 | 216.02 | −1.25 | 5.00 | 0.30 | 83.25 |
| 39 | 343.47 | 0.00 | 2.00 | −1.00 | 569.70 | 2.50 | 5.75 | 2.49 | −3.65 | 343.89 | −0.97 | 5.00 | 0.26 | 86.93 |
| 40 | 401.50 | 0.00 | 0.00 | −2.00 | 648.04 | 3.00 | 7.75 | 2.60 | −2.35 | 23.48 | −1.76 | 7.00 | 0.02 | 66.69 |
| 41 | 443.58 | 1.00 | 0.00 | −2.00 | 712.86 | 3.00 | 7.75 | 3.79 | −2.54 | 58.16 | −1.49 | 7.00 | 0.34 | 80.71 |
| 42 | 431.53 | 0.00 | 2.00 | −2.00 | 673.74 | 3.00 | 8.45 | 2.52 | −2.39 | 11.60 | −2.19 | 8.00 | −0.02 | 60.74 |
| 43 | 437.58 | 0.00 | 2.00 | −2.00 | 728.41 | 3.00 | 7.25 | 3.60 | −5.16 | 254.87 | −1.52 | 7.00 | 0.56 | 91.10 |
| 44 | 447.62 | 1.00 | 2.00 | −1.00 | 760.65 | 1.00 | 7.00 | 4.89 | −5.82 | 772.87 | −0.98 | 6.00 | 0.89 | 100.00 |
| 45 | 355.48 | 0.00 | 0.00 | 0.00 | 605.15 | 1.00 | 4.50 | 3.86 | −4.03 | 1096.57 | −0.46 | 3.00 | 0.74 | 100.00 |
| 46 | 397.56 | 1.00 | 0.00 | 0.00 | 695.14 | 1.00 | 4.50 | 5.06 | −4.59 | 1512.13 | −0.51 | 3.00 | 1.12 | 100.00 |
| 47 | 411.58 | 1.00 | 0.00 | 0.00 | 726.02 | 1.00 | 4.50 | 5.47 | −4.86 | 1727.51 | −0.54 | 3.00 | 1.23 | 100.00 |
| 48 | 372.50 | 0.00 | 1.00 | −1.00 | 621.47 | 2.00 | 3.50 | 4.29 | −3.98 | 613.88 | −0.86 | 4.00 | 0.89 | 100.00 |
| 49 | 372.50 | 0.00 | 1.00 | −1.00 | 621.47 | 2.00 | 3.50 | 4.29 | −3.98 | 613.88 | −0.86 | 4.00 | 0.89 | 100.00 |
| 50 | 402.53 | 0.00 | 1.00 | −1.00 | 647.58 | 2.00 | 4.25 | 4.54 | −3.92 | 1026.72 | −0.72 | 5.00 | 0.89 | 100.00 |
| 51 | 388.50 | 0.00 | 1.00 | −2.00 | 653.04 | 2.00 | 3.25 | 4.34 | −4.28 | 283.29 | −1.31 | 5.00 | 0.98 | 96.23 |
| 52 | 356.50 | 0.00 | 1.00 | 0.00 | 612.17 | 1.00 | 2.75 | 5.02 | −4.10 | 1659.62 | −0.39 | 3.00 | 1.10 | 100.00 |
| 53 | 386.53 | 0.00 | 1.00 | 0.00 | 650.86 | 1.00 | 3.50 | 5.17 | −4.12 | 1806.41 | −0.44 | 4.00 | 1.13 | 100.00 |
| 54 | 372.50 | 0.00 | 0.00 | 1.00 | 600.93 | 1.00 | 3.00 | 5.10 | −3.72 | 5101.41 | 0.12 | 5.00 | 1.05 | 100.00 |
| 55 | 356.50 | 0.00 | 0.00 | 0.00 | 617.64 | 1.00 | 2.25 | 5.33 | −3.98 | 3852.76 | −0.01 | 5.00 | 1.21 | 100.00 |
| 56 | 386.53 | 2.00 | 1.00 | −2.00 | 824.22 | 1.00 | 3.50 | 6.38 | −5.91 | 1254.62 | −1.22 | 11.00 | 1.43 | 100.00 |
| 57 | 390.52 | 0.00 | 1.00 | −2.00 | 671.57 | 3.00 | 4.25 | 3.88 | −4.50 | 304.62 | −1.33 | 4.00 | 0.76 | 94.12 |
| 58 | 372.50 | 0.00 | 1.00 | −2.00 | 663.72 | 2.00 | 3.50 | 4.42 | −4.62 | 458.92 | −1.09 | 6.00 | 0.97 | 100.00 |
| 59 | 356.50 | 1.00 | 1.00 | 0.00 | 652.58 | 1.00 | 2.75 | 5.16 | −4.72 | 1254.20 | −0.58 | 5.00 | 1.20 | 100.00 |
| 60 | 388.50 | 0.00 | 1.00 | −2.00 | 670.71 | 2.00 | 3.25 | 4.39 | −4.54 | 239.87 | −1.44 | 7.00 | 1.02 | 95.22 |
| 61 | 388.50 | 1.00 | 1.00 | −1.00 | 659.93 | 1.00 | 3.25 | 4.69 | −4.40 | 510.35 | −0.91 | 3.00 | 1.19 | 100.00 |
| 62 | 314.47 | 1.00 | 0.00 | 1.00 | 559.04 | 1.00 | 1.50 | 4.90 | −4.01 | 3001.20 | 0.04 | 2.00 | 1.11 | 100.00 |
| 63 | 314.47 | 2.00 | 0.00 | 1.00 | 563.25 | 1.00 | 1.50 | 4.90 | −4.04 | 3001.81 | 0.03 | 2.00 | 1.11 | 100.00 |
| 64 | 372.50 | 0.00 | 1.00 | −1.00 | 627.45 | 2.00 | 3.50 | 4.18 | −4.07 | 621.36 | −0.77 | 3.00 | 0.93 | 100.00 |
| 65 | 355.48 | 1.00 | 0.00 | 0.00 | 569.69 | 2.00 | 3.50 | 3.91 | −3.82 | 1051.25 | −0.53 | 5.00 | 0.67 | 100.00 |
| 66 | 623.92 | 4.00 | 0.00 | 0.00 | 896.54 | 2.00 | 5.25 | 8.42 | −5.21 | 1691.25 | −0.66 | 8.00 | 2.37 | 100.00 |
| 67 | 623.92 | 5.00 | 0.00 | −1.00 | 906.24 | 2.00 | 5.25 | 8.43 | −5.35 | 1545.04 | −0.71 | 9.00 | 2.38 | 100.00 |
| 68 | 624.90 | 4.00 | 0.00 | 0.00 | 761.51 | 1.00 | 5.25 | 7.56 | −3.60 | 1130.21 | −0.65 | 7.00 | 2.07 | 100.00 |
| 69 | 623.92 | 4.00 | 0.00 | 0.00 | 896.54 | 2.00 | 5.25 | 8.42 | −5.21 | 1691.25 | −0.66 | 8.00 | 2.37 | 100.00 |
| 70 | 623.92 | 4.00 | 0.00 | −1.00 | 905.65 | 2.00 | 5.25 | 8.43 | −5.30 | 1511.67 | −0.72 | 8.00 | 2.39 | 100.00 |
| 71 | 362.47 | 0.00 | 1.00 | −1.00 | 617.02 | 0.00 | 6.45 | 3.05 | −3.77 | 832.11 | −0.73 | 2.00 | 0.08 | 100.00 |
| 72 | 362.47 | 0.00 | 1.00 | −1.00 | 621.09 | 0.00 | 6.45 | 2.84 | −4.05 | 724.55 | −0.84 | 2.00 | 0.01 | 94.77 |
| 73 | 404.50 | 0.00 | 2.00 | 0.00 | 650.04 | 0.00 | 6.50 | 3.49 | −3.92 | 925.43 | −0.60 | 3.00 | 0.35 | 100.00 |
| 74 | 404.50 | 0.00 | 2.00 | 0.00 | 643.97 | 0.00 | 6.50 | 3.55 | −3.76 | 1033.49 | −0.53 | 3.00 | 0.36 | 100.00 |
| 75 | 404.50 | 0.00 | 2.00 | 0.00 | 656.21 | 0.00 | 6.50 | 3.53 | −4.01 | 893.31 | −0.63 | 3.00 | 0.37 | 100.00 |
| 76 | 404.50 | 0.00 | 2.00 | 0.00 | 616.22 | 0.00 | 6.50 | 3.46 | −3.36 | 1469.50 | −0.35 | 3.00 | 0.27 | 100.00 |
| 77 | 400.60 | 0.00 | 1.00 | 0.00 | 671.71 | 0.00 | 4.70 | 5.26 | −3.91 | 1954.56 | −0.51 | 6.00 | 0.93 | 100.00 |
| 78 | 400.60 | 0.00 | 1.00 | 0.00 | 691.19 | 0.00 | 4.70 | 5.44 | −4.05 | 1954.69 | −0.53 | 6.00 | 1.02 | 100.00 |
| 79 | 432.64 | 0.00 | 1.00 | 0.00 | 718.22 | 0.00 | 5.45 | 5.47 | −4.13 | 1939.73 | −0.66 | 4.00 | 0.91 | 100.00 |
| 80 | 432.64 | 0.00 | 1.00 | 0.00 | 750.60 | 0.00 | 5.45 | 5.72 | −4.49 | 1950.56 | −0.70 | 4.00 | 1.03 | 100.00 |
| 81 | 390.52 | 0.00 | 0.00 | 0.00 | 653.42 | 1.00 | 5.50 | 4.27 | −4.18 | 1628.90 | −0.49 | 4.00 | 0.71 | 100.00 |
| 82 | 390.52 | 0.00 | 0.00 | 0.00 | 634.28 | 1.00 | 5.50 | 4.08 | −3.84 | 1090.57 | −0.62 | 4.00 | 0.69 | 100.00 |
| 83 | 390.52 | 0.00 | 0.00 | 0.00 | 618.00 | 1.00 | 5.50 | 4.05 | −3.47 | 1475.16 | −0.47 | 4.00 | 0.66 | 100.00 |
| 84 | 390.52 | 0.00 | 0.00 | 0.00 | 601.76 | 1.00 | 5.50 | 3.92 | −3.22 | 1276.69 | −0.50 | 4.00 | 0.62 | 100.00 |
| 85 | 404.50 | 1.00 | 1.00 | 0.00 | 640.06 | 1.00 | 7.20 | 3.48 | −3.99 | 1408.26 | −0.59 | 3.00 | 0.32 | 100.00 |
| 86 | 390.52 | 0.00 | 0.00 | 0.00 | 686.36 | 1.00 | 5.50 | 4.45 | −4.67 | 1597.54 | −0.56 | 5.00 | 0.78 | 100.00 |
| 87 | 250.38 | 1.00 | 0.00 | −1.00 | 476.68 | 1.00 | 2.00 | 3.84 | −1.14 | 441.09 | −0.18 | 2.00 | 0.34 | 96.78 |
Abbreviations: molecular weight (mol_MW), drug-likeness (#Stars), total solvent accessible surface area (SASA), number of hydrogen bond donors and acceptors (donorHB and acceptHB), predicted octanol-water partitioning (QPlogPo/w), estimated binding to human serum albumin (QPlogKhsa), number of the possible metabolites (# metab), predicted blood-brain partitioning (QPlogBB), percentage of human oral absorption, predicted IC50 for inhibiting HERG-K+ channels (QPogHERG), predicted apparent Caco-2 cell permeability in nm/s for gut-blood barrier (QPPCaco), central nervous system activity (CNS), number of reactive functional groups present (#rtvFG), and percent human oral absorption.