Table 9.
The screening and prediction of ADME and toxicity for the identified chemical compounds with antiviral activity (≥7 kcal/mol) from PreADME and SwissADME.
| Herb | Chemical compound | Water solubility | Pharmacokinetics | Druglikeness | Toxicity | Eligibility |
|---|---|---|---|---|---|---|
| Atractylodes lancea (Thunb.) Dc. | Atractylenolide III | Log S (ESOL) −2.70 Solubility 4.93e − 01 mg/ml; 1.98e − 03 mol/l Class Soluble Log S (Ali) −2.71 Solubility 4.87e − 01 mg/ml; 1.96e − 03 mol/l Class Soluble Log S (SILICOS-IT) −3.15 Solubility 1.78e − 01 mg/ml; 7.16e − 04 mol/l Class Soluble |
GI absorption High BBB permeant Yes P-gp substrate No CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −6.32 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0292313 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.0794231 hERG inhibition low risk Medaka at 0.00923153 Minnow at 0.00563542 TA100 10RLI negative TA100 NA negative TA1535 10RLI positive TA1535 NA negative |
Yes |
|
| ||||||
| Amomum tsaoko Crevost et Lemarie | Hirsutrin | Log S (ESOL) −3.04 Solubility 4.23e − 01 mg/ml; 9.10e − 04 mol/l Class Soluble Log S (Ali) −4.35 Solubility 2.10e − 02 mg/ml; 4.51e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −1.51 Solubility 1.43e + 01 mg/ml; 3.08e − 02 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate No CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −8.88 cm/s |
Lipinski No; 2 violations: NorO > 10, NHorOH > 5 Ghose No; 1 violation: WLOGP < -0.4 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 3 violations: TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.0220269 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 1.47843 hERG inhibition high risk Medaka at 3.73921 Minnow at 1.38214 TA100 10RLI negative TA100 NA negative TA153510RLI negative TA1535 NA negative |
No |
| Quercetin | Log S (ESOL) −3.16 Solubility 2.11e − 01 mg/ml; 6.98e − 04 mol/l Class Soluble Log S (Ali) −3.91 Solubility 3.74e − 02 mg/ml; 1.24e − 04 mol/l Class Soluble Log S (SILICOS-IT) −3.24 Solubility 1.73e − 01 mg/ml; 5.73e − 04 mol/l Class Soluble |
GI absorption High BBB permeant No P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −7.05 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0378136 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.214345 hERG inhibition medium risk Medaka at 0.0778806 Minnow at 0.0335026 TA100 10RLI negative TA100 NA positive TA1535 10RLI negative TA1535 NA negative |
No | |
| Quercetin, 3-o-glucoside (synonymous hirsutrin) | Log S (ESOL) −3.04 Solubility 4.23e − 01 mg/ml; 9.10e − 04 mol/l Class Soluble Log S (Ali) −4.35 Solubility 2.10e − 02 mg/ml; 4.51e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −1.51 Solubility 1.43e + 01 mg/ml; 3.08e − 02 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate No CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −8.88 cm/s |
Lipinski No; 2 violations: NorO > 10, NHorOH > 5 Ghose No; 1 violation: WLOGP < −0.4 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 3 violations: TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.0220269 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 1.47843 hERG inhibition high risk Medaka at 3.73921 Minnow at 1.38214 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
| Quercetin, 3-o-rutinoside Synonymous Rutin |
Log S (ESOL) −3.30 Solubility 3.08e − 01 mg/ml; 5.05e − 04 mol/l Class Soluble Log S (Ali) −4.87 Solubility 8.30e − 03 mg/ml; 1.36e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −0.29 Solubility 3.15e + 02 mg/ml; 5.15e − 01 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate Yes CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −10.26 cm/s |
Lipinski No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 Ghose No; 4 violations: MW > 480, WLOGP < −0.4, MR > 130, #atoms > 70 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 4 violations: MW > 600, TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.0069585 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 2.55255 hERG inhibition ambiguous Medaka at 12.3433 Minnow at 5.4421 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
|
| ||||||
| Citrus reticulata Blanco | Apigenin | Log S (ESOL) −3.94 Solubility 3.07e − 02 mg/ml; 1.14e − 04 mol/l Class Soluble Log S (Ali) −4.59 Solubility 6.88e − 03 mg/ml; 2.55e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −4.40 Solubility 1.07e − 02 mg/ml; 3.94e − 05 mol/l Class Moderately soluble |
GI absorption High BBB permeant No P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −5.80 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability Score 0.55 |
Algae at 0.0527482 Ames test mutagen Carcino Mouse positive Carcino Rat positive Daphnia at 0.130131 hERG inhibition medium risk Medaka at 0.0280583 Minnow at 0.0152727 TA100 10RLI positive TA100 NA positive TA1535 10RLI negative TA1535 NA negative |
No |
| Hesperidin | Log S (ESOL) −3.28 Solubility 3.19e − 01 mg/ml; 5.23e − 04 mol/l Class Soluble Log S (Ali) −4.33 Solubility 2.88e − 02 mg/ml; 4.72e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −0.58 Solubility 1.60e + 02 mg/ml; 2.62e − 01 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate Yes CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −10.12 cm/s |
Lipinski No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 Ghose No; 4 violations: MW > 480, WLOGP < −0.4, MR > 130, #atoms > 70 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 4 violations: MW > 600, TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.00697422 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 0.961213 hERG inhibition high risk Medaka at 1.81708 Minnow at 1.91089 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
|
| ||||||
| Ephedra sinica Stapf | Cosmetin | Log S (ESOL) −3.78 Solubility 7.19e − 02 mg/ml; 1.66e − 04 mol/l Class Soluble Log S (Ali) −5.00 Solubility 4.32e − 03 mg/ml; 9.99e − 06 mol/l Class Moderately soluble Log S (SILICOS-IT) −2.69 Solubility 8.77e − 01 mg/ml; 2.03e − 03 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate Yes CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −7.65 cm/s |
Lipinski Yes; 1 violation: NHorOH > 5 Ghose Yes Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 2 violations: TPSA > 150, H-don > 5 Bioavailability Score 0.55 |
Algae at 0.0230381 Ames test mutagen Carcino Mouse positive Carcino Rat negative Daphnia at 0.5109 hERG inhibition high risk Medaka at 0.46598 Minnow at 0.447713 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No |
| Herbacetin | Log S (ESOL) −3.55 Solubility 8.46e − 02 mg/ml; 2.80e − 04 mol/l Class Soluble Log S (Ali) −4.56 Solubility 8.29e − 03 mg/ml; 2.74e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −3.24 Solubility 1.73e − 01 mg/ml; 5.73e − 04 mol/l Class Soluble |
GI absorption High BBB permeant No P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −6.60 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0368839 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.206834 hERG inhibition medium risk Medaka at 0.0728344 Minnow at 0.0352894 TA100 10RLI negative TA100 NA positive TA1535 10RLI negative TA1535 NA negative |
No | |
| Hesperidin (duplicated) | Log S (ESOL) −3.28 Solubility 3.19e − 01 mg/ml; 5.23e − 04 mol/l Class Soluble Log S (Ali) −4.33 Solubility 2.88e − 02 mg/ml; 4.72e − 05 mol/l Log S (SILICOS-IT) −0.58 Solubility 1.60e + 02 mg/ml; 2.62e − 01 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate Yes CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −10.12 cm/s |
Lipinski No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 Ghose No; 4 violations: MW > 480, WLOGP < −0.4, MR > 130, #atoms > 70 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 4 violations: MW > 600, TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.00697422 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 0.961213 hERG inhibition high risk Medaka at 1.81708 Minnow at 1.91089 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
| Kaempferol | Log S (ESOL) −3.31 Solubility 1.40e − 01 mg/ml; 4.90e − 04 mol/l Class Soluble Log S (Ali) −3.86 Solubility 3.98e − 02 mg/ml; 1.39e − 04 mol/l Class Soluble Log S (SILICOS-IT) −3.82 Solubility 4.29e − 02 mg/ml; 1.50e − 04 mol/l Class Soluble |
GI absorption High BBB permeant No P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −6.70 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0483223 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.196882 hERG inhibition medium risk Medaka at 0.0642539 Minnow at 0.0294885 TA100 10RLI negative TA100 NA positive TA1535 10RLI negative TA1535 NA negative |
No | |
| Luteolin | Log S (ESOL) −3.71 Solubility 5.63e − 02 mg/ml; 1.97e − 04 mol/l Class Soluble Log S (Ali) −4.51 Solubility 8.84e − 03 mg/ml; 3.09e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −3.82 Solubility 4.29e − 02 mg/ml; 1.50e − 04 mol/l Class Soluble |
GI absorption High BBB permeant No P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −6.25 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0416314 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.139325 hERG inhibition medium risk Medaka at 0.0329883 Minnow at 0.0169052 TA100 10RLI negative TA100 NA positive TA1535 10RLI negative TA1535 NA negative |
No | |
| Rutin (duplicated) | Log S (ESOL) −3.30 Solubility 3.08e − 01 mg/ml; 5.05e − 04 mol/l Class Soluble Log S (Ali) −4.87 Solubility 8.30e − 03 mg/ml; 1.36e − 05 mol/l Class Moderately soluble Log S (SILICOS-IT) −0.29 Solubility 3.15e + 02 mg/ml; 5.15e − 01 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate Yes CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −10.26 cm/s |
Lipinski No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 Ghose No; 4 violations: MW > 480, WLOGP < −0.4, MR > 130, #atoms > 70 Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 4 violations: MW > 600, TPSA > 150, H-acc > 10, H-don > 5 Bioavailability score 0.17 |
Algae at 0.0069585 Ames test non-mutagen Carcino Mouse negative Carcino Rat negative Daphnia at 2.55255 hERG inhibition ambiguous Medaka at 12.3433 Minnow at 5.4421 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
| Vitexin | Log S (ESOL) −2.84 Solubility 6.29e − 01 mg/ml; 1.46e − 03 mol/l Class soluble Log S (Ali) −3.57 Solubility 1.16e − 01 mg/ml; 2.68e − 04 mol/l Class soluble Log S (SILICOS-IT) −2.38 Solubility 1.81e + 00 mg/ml; 4.20e − 03 mol/l Class Soluble |
GI absorption Low BBB permeant No P-gp substrate No CYP1A2 inhibitor No CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor No CYP3A4 inhibitor No Log Kp (skin permeation) −8.79 cm/s |
Lipinski Yes; 1 violation: NHorOH > 5 Ghose Yes Veber No; 1 violation: TPSA > 140 Egan No; 1 violation: TPSA > 131.6 Muegge No; 2 violations: TPSA > 150, H-don > 5 Bioavailability score 0.55 |
Algae at 0.0287951 Ames test non-mutagen Carcino Mouse positive Carcino Rat negative Daphnia at 0.775983 hERG inhibition high risk Medaka at 1.05813 Minnow at 0.763184 TA100 10RLI negative TA100 NA negative TA1535 10RLI negative TA1535 NA negative |
No | |
|
| ||||||
| Zingiber officinale Roscoe | Euxanthone | Log S (ESOL) −3.63 Solubility 5.37e − 02 mg/ml; 2.35e − 04 mol/l Class Soluble Log S (Ali) −3.94 solubility 2.62e − 02 mg/ml; 1.15e − 04 mol/l Class Soluble Log S (SILICOS-IT) −4.14 Solubility 1.64e − 02 mg/ml; 7.18e − 05 mol/l Class Moderately soluble |
GI absorption High BBB permeant Yes P-gp substrate No CYP1A2 inhibitor Yes CYP2C19 inhibitor No CYP2C9 inhibitor No CYP2D6 inhibitor Yes CYP3A4 inhibitor Yes Log Kp (skin permeation) −5.70 cm/s |
Lipinski Yes; 0 violation Ghose Yes Veber Yes Egan Yes Muegge Yes Bioavailability score 0.55 |
Algae at 0.0653294 Ames test mutagen Carcino Mouse negative Carcino Rat positive Daphnia at 0.142765 hERG inhibition medium risk Medaka at 0.0311152 Minnow at 0.0148244 TA100 10RLI positive TA100 NA positive TA1535 10RLI positive TA1535 NA negative |
No |