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Table 2 Pharmacokinetic parameters and drug-likeness properties prediction of herbal compounds with anti-OA activities

From: Recent advance in treatment of osteoarthritis by bioactive components from herbal medicine

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
  1. 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
  2. Skin permeability: the human skin permeability of compounds in vitro; more than − 2.5: low skin permeability; less than − 2.5: high skin permeability
  3. VDss (human): the volume of compounds distributed in tissue; less than − 0.15: low distribution; more than 0.45: high distribution
  4. Total clearance: a combination of hepatic clearance and renal clearance; less than 0.25: low total clearance; more than 0.25: high total clearance
  5. DL: drug-likeness model score; between 0 and 2: very drug-like molecules; between − 3 and − 0.5: non-drug like molecules