Table 5.
The Pharmacokinetics ADME Properties of the Neuroprotective Phytochemicals Used for AD, PD, and MS Treatments using SwissADME webserver.
| Compounds Names | Molecular Weight | HB Donor | HB Acceptor | Log Po/w [WLOGP] | Log S [SILICO S-IT] | BBB Permeant | GI Absorption | P-gp Substrate | Rule of Five [ROF] |
|---|---|---|---|---|---|---|---|---|---|
| Curcumin | 368.38 g/mol | 2 | 6 | 3.15 | −4.45 | No | High | No | Yes: 0 violation |
| Aromatic-turmerone | 216.32 g/mol | 0 | 1 | 4.02 | −4.45 | Yes | High | No | Yes: 0 violation |
| Resveratrol | 228.24 g/mol | 3 | 3 | 2.76 | −3.29 | Yes | High | No | Yes: 0 violation |
| Pterostilbene | 256.30 g/mol | 1 | 3 | 3.36 | −4.69 | Yes | High | No | Yes: 0 violation |
| Sulforaphane | 177.29 g/mol | 0 | 2 | 2.11 | −2.10 | No | High | No | Yes: 0 violation |
| Epigallocatechin-3-gallate | 458.37 g/mol | 8 | 11 | 1.91 | −2.50 | No | Low | No | No; 2 violations: NorO > 10, NHorOH > 5 |
| Andrographolide | 350.45 g/mol | 3 | 5 | 1.96 | −2.69 | No | High | Yes | Yes: 0 violation |
| Paeoniflorin | 480.46 g/mol | 5 | 11 | −1.36 | −1.15 | No | Low | Yes | Yes; 1 violation: NorO > 10 |
| β-caryophyllene | 204.35 g/mol | 0 | 0 | 4.73 | −3.77 | No | Low | No | Yes; 1 violation: MLOGP > 4.15 |
| Oridonin | 364.43 g/mol | 4 | 6 | 0.38 | −1.60 | No | High | Yes | Yes: 0 violation |
| Dihydromyricetin | 320.25 g/mol | 6 | 8 | 0.57 | −1.44 | No | Low | No | Yes; 1 violation: NHorOH > 5 |
| 4-O-methylhonokiol | 280.36 g/mol | 1 | 2 | 4.52 | −6.17 | Yes | High | No | Yes: 0 violation |
| Silibinin | 482.44 g/mol | 5 | 10 | 1.71 | −4.50 | No | Low | No | Yes: 0 violation |
| Hesperidin | 610.56 g/mol | 8 | 15 | −1.48 | −0.58 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Triptolide | 360.40 g/mol | 1 | 6 | 1.1 | −2.51 | No | High | Yes | Yes: 0 violation |
| Eriodictyol | 288.25 g/mol | 4 | 6 | 1.89 | −2.84 | No | High | Yes | Yes: 0 violation |
| Xanthoceraside | 1141.29 g/mol | 12 | 23 | 0.26 | 0.2 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Piperlongumine | 317.34 g/mol | 0 | 5 | 1.55 | −2.94 | Yes | High | No | Yes: 0 violation |
| Esculentoside A | 973.11 g/mol | 11 | 20 | −1.09 | −0.08 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Quercetin | 302.24 g/mol | 5 | 7 | 1.99 | −3.24 | No | High | No | Yes: 0 violation |
| Apigenin | 270.24 g/mol | 3 | 5 | 2.58 | −4.40 | No | High | No | Yes: 0 violation |
| Capsaicin | 305.41 g/mol | 2 | 3 | 3.64 | −4.87 | Yes | High | No | Yes: 0 violation |
| α-asarone | 208.25 g/mol | 0 | 3 | 2.64 | −3.26 | Yes | High | No | Yes: 0 violation |
| Galangin | 270.24 g/mol | 3 | 5 | 2.58 | −4.40 | No | High | No | Yes: 0 violation |
| Biochanin A | 284.26 g/mol | 2 | 5 | 2.88 | −5.10 | No | High | No | Yes: 0 violation |
| Baicalein | 270.24 g/mol | 3 | 5 | 2.58 | −4.40 | No | High | No | Yes: 0 violation |
| Apocynin | 166.17 g/mol | 1 | 3 | 1.6 | −2.28 | Yes | High | No | Yes: 0 violation |
| α-Mangostin | 410.46 g/mol | 3 | 6 | 5.09 | −6.14 | No | High | No | Yes: 0 violation |
| Myricetin | 318.24 g/mol | 6 | 8 | 1.69 | −2.66 | No | Low | No | Yes; 1 violation: NHorOH > 5 |
| Myricitrin | 464.38 g/mol | 8 | 12 | 0.19 | −1.49 | No | Low | No | No; 2 violations: NorO > 10, NHorOH > 5 |
| Icariin | 676.66 g/mol | 8 | 15 | 0.07 | −2.74 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Nobiletin | 402.39 g/mol | 0 | 8 | 3.51 | −6.82 | No | High | No | Yes: 0 violation |
| Tenuigenin | 537.13 g/mol | 4 | 6 | 5.49 | −4.85 | No | Low | Yes | No; 2 violations: MW > 500, MLOGP > 4.15 |
| Tanshinone I | 276.29 g/mol | 0 | 3 | 4.1 | −6.91 | Yes | High | No | Yes; 0 violation |
| Salvianolic acid B | 718.61 g/mol | 9 | 16 | 2.9 | −4.41 | No | Low | No | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Licochalcone E | 338.40 g/mol | 2 | 4 | 4.57 | −5.17 | Yes | High | No | Yes; 0 violation |
| Licochalcone A | 338.40 g/mol | 2 | 4 | 4.57 | −5.17 | Yes | High | No | Yes; 0 violation |
| Isobavachalcone | 324.37 g/mol | 3 | 4 | 4.1 | −4.47 | No | High | No | Yes; 0 violation |
| Macelignan | 328.40 g/mol | 1 | 4 | 4.19 | −5.88 | Yes | High | No | Yes; 0 violation |
| Ginsenoside Rg1 | 801.01 g/mol | 10 | 40 | 1.12 | −0.87 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Tripchlorolide | 396.86 g/mol | 2 | 6 | 1.3 | −2.79 | No | High | Yes | Yes; 0 violation |
| Triptolide | 360.40 g/mol | 1 | 6 | 1.1 | −2.51 | No | High | Yes | Yes; 0 violation |
| Naringin | 580.53 g/mol | 8 | 14 | −1.49 | −0.49 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Cannabidiol | 314.46 g/mol | 2 | 2 | 5.85 | −5.41 | Yes | High | No | Yes: 1 violation: MLOGP > 4.15 |
| Dimethyl fumarate | 144.13 g/mol | 0 | 4 | −0.11 | −0.10 | No | High | No | Yes; 0 violation |
| 3H-1,2-dithiole-3-thione | 134.24 g/mol | 0 | 0 | 2.54 | −1.43 | No | High | No | Yes; 0 violation |
| Baicalin | 270.24 g/mol | 3 | 5 | 2.58 | −4.40 | No | High | No | Yes; 0 violation |
| Matrine | 248.36 g/mol | 0 | 2 | 1.11 | −1.68 | Yes | High | No | Yes; 0 violation |
| Oleanolic Acid | 456.70 g/mol | 2 | 3 | 7.23 | −6.12 | No | Low | No | Yes; 1 violation: MLOGP > 4.15 |
| Astragaloside IV | 784.97 g/mol | 9 | 14 | 0.72 | −1.11 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| Glycyrrhizin | 822.93 g/mol | 8 | 16 | 2.25 | −1.39 | No | Low | Yes | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 |
| 18β-Glycyrrhetinic Acid | 470.68 g/mol | 2 | 4 | 6.41 | −6.00 | No | High | Yes | Yes; 1 violation: MLOGP > 4.15 |
| Carnosol | 330.42 g/mol | 2 | 4 | 3.96 | −4.45 | Yes | High | Yes | Yes; 0 violation |
| Tanshinone IIA | 294.34 g/mol | 0 | 3 | 4.25 | −6.71 | Yes | High | Yes | Yes; 0 violation |