Research Article
Virtual Screening and Network Pharmacology-Based Study to Explore the Pharmacological Mechanism of Clerodendrum Species for Anticancer Treatment
Table 2
ADME/Toxicity profiling of 58 NCs using PreADMET server and Osiris Property Explorer.
| Sl no. | Name | ADME properties | Toxicity poperties | BBB | Caco2 | HIA | MDCK | PPB | SP | Mutagenic | Tumorigenic | Irritant | Reproductive effective | Drug-likeness | Drug-score |
| L1 | 17-Hydroxyteuvincen-5(6)-enone G | 0.08 | 21.06 | 87.65 | 112.07 | 78.43 | −3.39 | Green | Green | Green | Green | −5.39 | 0.4 | L2 | 17-Hydroxyteuvincenone G | 0.08 | 21.06 | 86.22 | 82.68 | 83.04 | −4.48 | Green | Green | Green | Green | −6.39 | 0.39 | L3 | 3-4-Dihydroxyphenylethanol | 0.87 | 19.36 | 79.62 | 93.87 | 3.04 | −3.28 | Green | Green | Green | Green | −1.3 | 0.59 | L4 | 3′-hydroxy-3,4-dimethoxychalcone | 0.16 | 37.44 | 95.58 | 26.08 | 90.00 | −2.45 | Green | Green | Green | Green | 3.18 | 0.81 | L5 | 5-Hydroxy-3′,4′,7-trimethoxyflavone | 0.01 | 31.47 | 96.48 | 1.94 | 87.11 | −3.44 | Green | Green | Green | Green | 3.26 | 0.8 | L6 | 6,7-Dehydroroyleanone | 1.37 | 22.52 | 95.46 | 224.09 | 100 | −2.23 | Green | Green | Green | Green | −7.61 | 0.39 | L7 | 7-Hyroxy flavanone | 0.81 | 13.49 | 95.23 | 39.39 | 94.35 | −3.04 | Green | Green | Green | Green | 0.37 | 0.68 | L8 | Acacetin7-glucuronide | 0.15 | 12.79 | 93.04 | 20.23 | 90.91 | −3.36 | Green | Green | Green | Green | −1.47 | 0.51 | L9 | Acacetin 7-glucoside | 0.03 | 7.73 | 65.89 | 0.16 | 68.77 | −4.51 | Green | Green | Green | Green | −4.87 | 0.39 | L10 | Acacetin | 0.01 | 8.50 | 50.56 | 0.075 | 74.30 | −4.36 | Green | Green | Green | Green | −1.35 | 0.46 | L11 | Apigenin 7,4′-dimethyl ether | 0.08 | 34.57 | 95.99 | 8.56 | 88.96 | −3.30 | Green | Green | Green | Green | −1.47 | 0.49 | L12 | Apigenin-7-O-glucoside | 0.03 | 7.21 | 47.10 | 0.64 | 73.43 | −4.52 | Green | Green | Green | Green | −2.29 | 0.44 | L13 | Arabinose | 0.11 | 0.56 | 32.86 | 0.60 | 1.49 | −4.63 | Green | Green | Green | Green | −2.87 | 0.52 | L14 | Astragalin | 0.035 | 11.14 | 25.17 | 1.14 | 57.57 | −4.64 | Green | Green | Green | Green | −2.68 | 0.42 | L15 | Aucubin | 0.05 | 9.93 | 20.68 | 0.53 | 25.22 | −5.06 | Green | Green | Green | Green | −4.15 | 0.47 | L16 | Aurantiamide | 1.60 | 21.66 | 93.43 | 67.00 | 95.74 | −2.75 | Green | Green | Green | Green | 1.74 | 0.64 | L17 | Baicalein | 0.77 | 1.28 | 88.10 | 101.90 | 98.98 | −4.13 | Green | Green | Green | Green | 0.75 | 0.75 | L18 | Cabreuvin | 0.01 | 45.21 | 97.92 | 2.71 | 85.23 | −3.38 | Green | Green | Green | Green | 1.69 | 0.76 | L19 | Calceolarioside A | 0.04 | 13.51 | 29.56 | 0.04 | 78.78 | −3.68 | Green | Green | Green | Green | −9.86 | 0.38 | L20 | Chrysoeriol | 0.08 | 5.18 | 88.18 | 37.45 | 90.87 | −4.14 | Green | Green | Green | Green | 1.46 | 0.8 | L21 | Cirsimaritin | 0.05 | 8.36 | 93.37 | 7.45 | 88.05 | −3.43 | Green | Green | Green | Green | 1.11 | 0.74 | L22 | Clerodenone A | 0.02 | 12.44 | 85.91 | 0.54 | 38.36 | −4.94 | Green | Green | Green | Green | 1.62 | 0.86 | L23 | Clerodermic acid | 1.05 | 20.97 | 97.93 | 258.85 | 96.39 | −2.61 | Green | Green | Green | Green | −3.42 | 0.41 | L24 | Cleroflavone | 0.10 | 39.60 | 95.99 | 0.79 | 89.17 | −3.21 | Green | Green | Green | Green | −1.69 | 0.45 | L25 | Cleroindicin A | 0.53 | 30.26 | 95.93 | 7.93 | 90.43 | −3.48 | Green | Green | Green | Green | −1.21 | 0.6 | L26 | Cleroindicin B | 0.27 | 17.36 | 81.83 | 1.00 | 1.22 | −3.74 | Green | Green | Green | Green | -4.68 | 0.49 | L27 | Cleroindicin C | 0.33 | 11.48 | 89.78 | 0.81 | 14.96 | −4.16 | Green | Green | Green | Green | −0.31 | 0.69 | L28 | Cleroindicin D | 0.24 | 11.99 | 77.58 | 0.57 | 9.07 | −5.15 | Green | Green | Green | Green | 1.42 | 0.89 | L29 | Cleroindicin E | 0.16 | 12.17 | 69.89 | 0.55 | 7.32 | −5.17 | Green | Green | Green | Green | 0.64 | 0.81 | L30 | Cleroindicin F | 0.34 | 11.48 | 91.29 | 0.88 | 34.92 | −4.08 | Green | Green | Green | Green | 1.62 | 0.9 | L31 | Corchorifatty acid E | 0.27 | 12.61 | 89.70 | 22.85 | 100 | −1.21 | Green | Green | Green | Green | −16.08 | 0.46 | L32 | Cynaroside | 0.03 | 4.87 | 25.16 | 0.75 | 73.27 | −4.60 | Green | Green | Green | Green | −1.79 | 0.45 | L33 | Cyrtophyllone B | 0.56 | 20.41 | 88.37 | 213.79 | 97.09 | −2.61 | Green | Green | Green | Green | −7.59 | 0.35 | L34 | Ethyl caffeate | 0.19 | 21.28 | 89.45 | 181.26 | 61.02 | −2.14 | Green | Green | Green | Green | −6.78 | 0.48 | L35 | Formidiol | 0.12 | 21.01 | 94.56 | 13.61 | 90.97 | −3.63 | Green | Green | Green | Green | −3.45 | 0.35 | L36 | Hispidulin | 0.10 | 5.46 | 88.18 | 32.22 | 91.55 | −4.12 | Green | Green | Green | Green | 1.11 | 0.77 | L37 | Hispidulin-7-o-glucoronide | 0.02 | 11.19 | 27.52 | 0.08 | 66.72 | −4.42 | Green | Green | Green | Green | 1.18 | 0.66 | L38 | Indole-3-carboxylic acid | 1.28 | 20.66 | 88.51 | 57.90 | 30.28 | −3.90 | Green | Green | Green | Green | 1.78 | 0.88 | L39 | Isorhamnetin 3-O-glucoside | 0.03 | 9.93 | 21.60 | 0.53 | 47.83 | −4.70 | Green | Green | Green | Green | −2.37 | 0.41 | L40 | Lariciresinol | 0.29 | 22.67 | 89.81 | 1.81 | 84.63 | −3.58 | Green | Green | Green | Green | 0.96 | 0.74 | L41 | Leonuriside A | 0.07 | 9.81 | 32.36 | 2.46 | 35.98 | −4.72 | Green | Green | Green | Green | −3.49 | 0.48 | L42 | Luteoline | 0.36 | 4.53 | 79.42 | 36.52 | 99.71 | −4.28 | Green | Green | Green | Green | 1.9 | 0.84 | L43 | Methyl caffeate | 0.67 | 21.13 | 88.69 | 103.64 | 50.36 | −2.44 | Green | Green | Green | Green | −2.77 | 0.51 | L44 | Rengyol | 0.35 | 17.42 | 73.29 | 1.57 | 40.00 | −3.41 | Green | Green | Green | Green | −2.64 | 0.62 | L45 | Rosesoide | 0.04 | 10.89 | 46.82 | 0.07 | 41.86 | −4.15 | Green | Green | Green | Green | −3.82 | 0.46 | L46 | Salidroside | 0.05 | 5.38 | 48.08 | 0.86 | 41.75 | −4.53 | Green | Green | Green | Green | −3.79 | 0.48 | L47 | Sammangaoside A | 0.04 | 8.35 | 44.66 | 0.04 | 37.18 | −5.02 | Green | Green | Green | Green | −2.8 | 0.46 | L48 | Sammangaoside B | 0.04 | 8.34 | 39.80 | 0.04 | 40.67 | −5.25 | Green | Green | Green | Green | −4.26 | 0.44 | L49 | Scutellarein 4′-methyl ether | 0.16 | 7.01 | 88.17 | 6.37 | 92.80 | −4.17 | Green | Green | Green | Green | −1.68 | 0.51 | L50 | Scutellarein 7-glucuronide | 0.02 | 10.13 | 15.78 | 0.10 | 74.98 | −4.46 | Green | Green | Green | Green | 1.04 | 0.67 | L51 | Scutellarin | 0.02 | 10.13 | 15.78 | 0.10 | 74.98 | −4.46 | Green | Green | Green | Green | 1.04 | 0.67 | L52 | Sorbifolin | 0.17 | 7.01 | 88.18 | 13.17 | 91.49 | −4.16 | Green | Green | Green | Green | 1.11 | 0.77 | L53 | Spicatolignan B | 0.03 | 20.44 | 92.81 | 49.11 | 83.72 | −3.23 | Green | Green | Green | Green | 2.84 | 0.8 | L54 | Teuvincenone A | 0.07 | 21.09 | 87.42 | 143.85 | 81.06 | −4.14 | Green | Green | Green | Green | −1.68 | 0.44 | L55 | Teuvincenone E | 0.76 | 17.37 | 94.17 | 206.59 | 88.61 | −3.69 | Green | Green | Green | Green | −3.06 | 0.36 | L56 | Teuvincenone H | 0.22 | 21.09 | 89.98 | 146.03 | 84.56 | −4.08 | Green | Green | Green | Green | −4.76 | 0.34 | L57 | Trichotomone | 0.81 | 21.50 | 94.24 | 0.04 | 90.15 | −2.13 | Green | Green | Green | Green | −4.76 | 0.34 | L58 | Villosin C | 0.09 | 20.50 | 80.60 | 252.46 | 88.76 | −4.39 | Green | Green | Green | Green | −6.55 | 0.39 |
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