Advances in Pharmacological and Pharmaceutical Sciences

Research Article

Development of White Cabbage, Coffee, and Red Onion Extracts as Natural Phosphodiesterase-4B (PDE4B) Inhibitors for Cognitive Dysfunction: In Vitro and In Silico Studies

Table 3

The computational pharmacokinetic and toxicities studies of 61 reported compounds derived from Swiss ADME and OSIRIS.
CompoundGI absorptionaSolubilitybBBB permeantcPAINSdLog Po/weMutagenecityfTumorigenicgIrritanthReproductive effectiveiPgp substrateCYP1A2 inhibitorCYP2C19 inhibitorCYP2C9 inhibitorCYP2D6 inhibitorCYP3A4 inhibitorBioavailability score
1LowVery solubleNoNo−1.26NoNoNoYesYesNoNoNoNoNo0.11
2LowVery solubleNoNo−1.54NoNoNoYesYesNoNoNoNoNo0.11
3LowSolubleNoNo−0.2NoNoNoYesYesNoNoNoNoNo0.11
4LowSolubleNoNo−0.45NoNoNoYesNoNoNoNoNoNo0.11
5LowVery solubleNoNo−0.94NoNoYesYesYesNoNoNoNoNo0.11
6LowSolubleNoNo−0.71NoNoNoYesNoNoNoNoNoNo0.11
7LowVery solubleNoNo−1.1NoNoNoYesYesNoNoNoNoNo0.11
8LowVery solubleNoNo−0.52NoNoYesYesYesNoNoNoNoNo0.11
9HighSolubleNoYes1.23YesYesNoNoNoYesNoNoYesYes0.55
10HighSolubleNoYes0.83NoNoNoNoYesNoNoNoNoNo0.55
11HighSolubleNoNo1.58YesNoNoNoNoYesNoNoYesYes0.55
12HighSolubleNoYes1.73NoNoNoNoNoYesNoNoYesYes0.55
13HighSolubleNoYes0.32————YesYesNoNoNoNo0.55
14LowVery solubleNoYes−0.39NoNoNoNoNoNoNoNoNoNo0.11
15HighSolubleYesNo1.26NoNoNoYesNoNoNoNoNoNo0.85
16HighVery solubleNoYes0.93YesYesNoYesNoNoNoNoNoNo0.56
17HighVery solubleNoYes0.21YesNoNoYesNoNoNoNoNoYes0.56
18HighHighly solubleNoNo−1.24NoNoNoNoNoNoNoNoNoNo0.56
19LowVery solubleNoYes−0.37NoNoNoNoNoNoNoNoNoNo0.11
20LowVery solubleNoYes−0.46NoNoNoNoNoNoNoNoNoNo0.11
21HighVery solubleNoNo0YesYesNoYesNoNoNoNoNoNo0.55
22HighVery solubleNoNo−0.61NoNoNoNoNoNoNoNoNoNo0.55
23LowSolubleNoNo−0.19YesNoNoNoYesNoNoNoNoNo0.17
24LowSolubleNoYes0.79YesNoNoNoNoYesNoNoNoYes0.55
25HighSolubleNoYes0.51NoNoNoNoNoNoNoNoNoNo0.55
26LowSolubleNoYes1.3YesNoNoNoNoYesNoNoYesYes0.55
27HighSolubleNoNo1.65YesNoNoNoNoYesNoNoYesYes0.55
28LowSolubleNoYes−0.38NoNoNoNoNoNoNoNoNoNo0.17
29LowSolubleNoNo−0.19YesNoNoNoYesNoNoNoNoNo0.17
30HighSolubleNoNo2.06NoNoNoYesNoYesNoNoYesYes0.55
31HighSolubleYesNo1.36YesYesNoYesNoNoNoNoNoNo0.85
32HighVery solubleNoYes0.65YesNoNoNoNoNoNoNoNoYes0.56
33HighVery solubleNoNo1.34NoNoNoNoNoNoNoNoNoNo0.55
34HighHighly solubleNoNo−1.44NoNoNoNoNoNoNoNoNoNo0.55
35HighHighly solubleNoNo−1.21NoNoNoNoNoNoNoNoNoNo0.55
36HighHighly solubleNoNo−1.91NoNoNoNoNoNoNoNoNoNo0.55
37HighHighly solubleNoNo−1.87NoNoNoNoNoNoNoNoNoNo0.55
37HighVery solubleYesNo1.61NoNoNoNoNoNoNoNoNoNo0.55
39HighHighly solubleNoNo−1.06NoNoNoNoNoNoNoNoNoNo0.55
40HighHighly solubleNoNo−1.42NoNoNoNoNoNoNoNoNoNo0.55
41HighHighly solubleNoNo−0.34NoNoNoNoNoNoNoNoNoNo0.55
42HighHighly solubleNoNo−0.45NoNoNoNoNoNoNoNoNoNo0.55
43HighVery solubleNoNo0.15NoNoNoNoNoNoNoNoNoNo0.55
44HighSolubleYesNo2.98NoNoNoNoNoNoNoNoNoNo0.55
45HighVery solubleYesNo2.39NoNoNoNoNoNoNoNoNoNo0.55
46HighSolubleYesNo2.54NoNoNoNoNoNoNoNoNoNo0.55
47HighVery solubleYesNo1.85NoNoNoNoNoNoNoNoNoNo0.55
48HighVery solubleYesNo2.46NoNoNoNoNoNoNoNoNoNo0.55
49LowSolubleNoYes−1.99NoNoNoNoNoNoNoNoNoNo0.17
50LowSolubleNoYes−1.31————NoNoNoNoNoNo0.17
51LowSolubleNoYes−0.95————NoNoNoNoNoNo0.17
52LowSolubleNoNo−1.9NoNoNoNoNoNoNoNoNoNo0.17
53LowSolubleNoNo−0.69————NoNoNoNoNoNo0.17
54HighHighly solubleNoNo−1.33NoNoNoNoNoNoNoNoNoNo0.55
55—————NoNoNoNo———————
56—————NoNoNoNo———————
57—————NoNoNoNo———————
58—————NoNoNoNo———————
59—————YesNoNoNo———————
60————————————————
61—————NoNoNoNo———————
a = GI (gastrointestinal absorption), b = water solubility, c = BBB (blood-brain barrier) permeant, d = the potential for a particular molecule to act as PAINS and obstruct biological assay is predicted by PAINS (pan-assay interference compounds), e = consensus logP (lipophilicity): the mean of five forecasts made with various methods (value < 5), f = mutagenicity (OSIRIS Property Explorer was used to carry out the evaluation), g = tumorigenic (OSIRIS Property Explorer was used to carry out the evaluation), h = irritant (OSIRIS Property Explorer was used to carry out the evaluation), i = reproductive effective (OSIRIS Property Explorer was used to carry out the evaluation), compounds (1 = sinigrin, 2 = progoitrin, 3 = 4-methoxyglucobrassicin, 4 = glucobrassicin, 5 = gluconapin, 6 = 4-hydroxyglucobrassicin, 7 = glucoalyssin, 8 = glucobrassicanapin, 9 = quercetin, 10 = catechin, 11 = kaempferol, 12 = luteolin, 13 = cyanidin, 14 = chlorogenic acid, 15 = p-coumaric acid, 16 = caffeic acid, 17 = gallic acid, 18 = ascorbic acid, 19 = cryptochlorogenic acid, 20 = neochlorogenic acid, 21 = caffeine, 22 = trigonelline, 23 = quercetin-4′-o-glucoside, 24 = myricetin, 25 = taxifolin, 26 = laricitrin, 27 = isorhamnetin, 28 = hyperoside, 29 = spiraeoside, 30 = tectorigenin, 31 = ferulic acid, 32 = protocatechuic acid, 33 = onionin A, 34 = cycloalliin, 35 = isoalliin, 36 = methiin, 37 = propiin, 38 = allicin, 39 = S-methyl-L-cysteine, 40 = S-ethylcysteine, 41 = S-propyl-L-cysteine, 42 = S-allylcysteine, 43 = S-propylmercaptocysteine, 44 = dipropyl trisulfide, 45 = diallyl disulfide, 46 = diisopropyl disulfide, 47 = methyl propenyl disulfide, 48 = 6-methyl-4,5-dithia-1-heptene, 49 = cyanidin 3-glucoside, 50 = cyanidin 3-malonylglucoside, 51 = petunidin 3-glucoside, 52 = malvidin 3-glucoside, 53 = peonidin-3-glucoside, 54 = alliin, 55 = rutin, 56 = violaxanthin, 57 = alpha-tocopherol, 58 = neoxanthin, 59 = quercetin 3,4′-diglucoside, 60 = cyanidin 3-laminaribioside, and 61 = β-carotene).