Table 2.
Pharmacokinetic parameters and drug-likeness properties prediction of herbal compounds with anti-OA activities
| No. | Herbal compounds | Botanical source | Water solubility (log mol/L) | Skin permeability (log Kp) | VDss (human) (log L/kg) | Total clearance (log ml/min/kg) | DL |
|---|---|---|---|---|---|---|---|
| 1 | 2, 3, 5, 4′-Tetrahydroxystilbene-2-O-β-d-glucoside | Polygonum multiflorum Thunb. | − 3.227 | − 2.735 | − 0.109 | 0.219 | 0.16 |
| 2 | Acetylshikonin | Lithospermum erythrorhizon Sieb. | − 3.022 | − 3.188 | 0.084 | 0.336 | 0.41 |
| 3 | Anemonin | Clematis L. | − 1.436 | − 3.646 | − 0.005 | 0.431 | − 1.57 |
| 4 | Arasaponin R1 | Panax notoginseng (Burkill) F. H. Chen | − 2.765 | − 2.735 | − 0.239 | 0.497 | 0.24 |
| 5 | Artesunate | Artemisia annua L. | − 3.125 | − 2.734 | 0.286 | 0.973 | − 0.39 |
| 6 | Astragaloside IV | Astragalus membranaceus (Fisch.) Bge. | − 2.693 | − 2.735 | − 0.507 | 0.147 | 0.05 |
| 7 | Berberine | Hydrastis canadensis L., Phellodendron amurense Rupr., and Coptis chinensis Franch. | − 3.341 | − 2.734 | 0.764 | 1.272 | 0.91 |
| 8 | Butein | Rhus verniciflua Stokes | − 2.857 | − 2.835 | 0.003 | 0.062 | 0.82 |
| 9 | Celastrol | Celastrus aculeatus Merr. | − 4.584 | − 2.720 | − 0.987 | − 0.090 | 0.63 |
| 10 | Cinnamophilin | Cinnamomum philippinense (Merr.) C. E. Chang | − 4.465 | − 3.051 | 0.195 | 0.215 | 0.76 |
| 11 | Compound K | Panax ginseng C. A. Mey. | − 3.683 | − 2.735 | − 0.627 | 0.475 | 0.34 |
| 12 | Coptisine | Coptis chinensis Franch. | − 3.325 | − 2.734 | 0.636 | 1.298 | − 0.08 |
| 13 | Crocin | Crocus sativus L. | − 2.804 | − 2.735 | − 0.294 | 1.768 | − 0.27 |
| 14 | Cryptotanshinone | Salvia miltiorrhiza Bunge | − 4.571 | − 2.563 | 0.689 | 0.841 | 0 |
| 15 | Curcumin | Curcuma longa L. | − 4.926 | − 2.913 | − 0.184 | 0.033 | − 0.66 |
| 16 | Emodin | Rheum palmatum L. | − 3.179 | − 2.764 | 0.045 | 0.348 | − 0.72 |
| 17 | Ferulic acid | Oldenlandia diffusa (Willd.) Roxb. | − 1.737 | − 2.621 | − 0.642 | 0.653 | − 0.44 |
| 18 | Gastrodin | Gastrodia elata Blume | − 1.354 | − 2.985 | − 0.463 | 0.234 | − 1.19 |
| 19 | Geniposide | Gardenia jasminoides J. Ellis | − 2.534 | − 2.914 | − 0.415 | 1.408 | 0.51 |
| 20 | Genistein | Glycine max (Linn.) Merr. | − 3.533 | − 2.737 | − 0.709 | 0.232 | 0.71 |
| 21 | Ginsenoside Rb1 | Panax ginseng C. A. Mey. | − 2.839 | − 2.735 | − 0.440 | 0.570 | 0.28 |
| 22 | Ginsenoside Rg5 | Panax ginseng C. A. Mey. | − 3.520 | − 2.735 | − 1.033 | 0.513 | 0.44 |
| 23 | Halofuginone | Dichroa febrifuga Lour. | − 3.613 | − 2.960 | 0.593 | 1.134 | 0.91 |
| 24 | Harpagoside | Harpagophytum procumbens DC. | − 3.181 | − 2.751 | − 0.332 | 1.057 | − 0.96 |
| 25 | Honokiol | Magnolia officinalis Rehd. et Wils. | − 3.862 | − 2.795 | 0.350 | 0.377 | − 0.33 |
| 26 | Icariin | Epimedium brevicornu Maxim. | − 2.930 | − 2.735 | − 0.278 | 0.076 | 1.09 |
| 27 | Isofraxidin | Acanthopanax senticosus (Rupr. & Maxim.) Harms | − 2.37 | − 2.728 | − 0.382 | 0.762 | − 0.88 |
| 28 | Kaempferol | Kaempferia rotunda L. | − 3.176 | − 2.735 | − 0.107 | 0.558 | 0.77 |
| 29 | Licochalcone A | Glycyrrhiza uralensis Fisch. | − 4.161 | − 2.808 | 0.092 | 0.482 | − 0.16 |
| 30 | Magnoflorine | Phellodendron chinense Schneid. | − 3.447 | − 2.954 | 1.306 | 1.102 | 0.8 |
| 31 | Naringin | Citrus plants | − 3.103 | − 2.735 | 0.157 | 0.685 | 1.21 |
| 32 | Paeonol | Paeonia suffruticosa Andr. | − 1.606 | − 2.758 | 0.137 | 0.630 | 0.01 |
| 33 | Piperine | Piper nigrum L. | − 3.799 | − 2.824 | 0.266 | 0.240 | − 0.02 |
| 34 | Psoralen | Psoralea corylifolia L. | − 2.688 | − 2.271 | − 0.284 | 0.738 | − 0.93 |
| 35 | Puerarin | Pueraria lobata (Willd.) Ohwi | − 3.845 | − 2.735 | − 0.217 | 0.183 | 0.04 |
| 36 | Quercetin | Cudrania tricuspidata (Carr.) Bur. | − 2.942 | − 2.735 | 0.134 | 0.515 | 0.93 |
| 37 | Resveratrol | Polygonum cuspidatum Sieb., Veratrum album var. grandiflorum Maxim, and Vitis vinifera L. etc. | − 3.285 | − 3.132 | 0.118 | 0.141 | − 0.94 |
| 38 | Shikonin | Lithospermum erythrorhizon Sieb. | − 2.535 | − 2.775 | 0.297 | 0.105 | 0.36 |
| 39 | Sinomenine | Sinomenium acutum (Thunb.) Rehd. et Wils. | − 2.276 | − 3.550 | 0.673 | 0.921 | 0.87 |
| 40 | Tectorigenin | Belamcanda chinensis (L.) Redouté | − 3.580 | − 2.737 | − 0.644 | 0.166 | 0.58 |
| 41 | Tetramethylpyrazine | Ligusticum chuanxiong Hort. | − 0.786 | − 2.671 | − 0.136 | 0.551 | − 1.53 |
| 42 | Theaflavin-3,3′-digallate | Black tea | − 2.892 | − 2.735 | − 0.087 | 0.242 | 0.47 |
| 43 | Triptolide | Tripterygium wilfordii Hook.f. | − 3.657 | − 3.202 | 0.465 | 0.484 | − 0.32 |
Water solubility: the solubility of the molecule in water at 25 °C; less than − 10: insoluble; between − 10 and − 6: poorly soluble; between − 6 and − 4: moderately soluble; between − 4 and − 2: soluble; between − 2 and 0: very soluble; more than 0: highly soluble
Skin permeability: the human skin permeability of compounds in vitro; more than − 2.5: low skin permeability; less than − 2.5: high skin permeability
VDss (human): the volume of compounds distributed in tissue; less than − 0.15: low distribution; more than 0.45: high distribution
Total clearance: a combination of hepatic clearance and renal clearance; less than 0.25: low total clearance; more than 0.25: high total clearance
DL: drug-likeness model score; between 0 and 2: very drug-like molecules; between − 3 and − 0.5: non-drug like molecules