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Table 3 Qualitative assessment of Rhazya stricta compounds with respect to Lipinski’s Rule-of-5 and solubility

From: Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

ID Name LogP MW HBD HBA #RotB Rings Rule-of-5 Leadlike Solubility
1 Akummidine Optimal Good Good Good Good Bad Good Good Soluble
2 Antirhine Optimal Good Good Good Good Good Good Good Soluble
3 3-epi-Antirhine Optimal Good Good Good Good Good Good Good Soluble
4 Aspidosespermidine Optimal Good Good Good Good Bad Good Good Soluble
5 Condylocarpine Optimal Good Good Good Good Bad Good Good Soluble
6 Dihydrocorynantheol Optimal Good Good Good Good Good Good Good Soluble
7 Eburnamenine Lipophilic Good Good Good Good Bad Good Moderate Soluble
8 Eburnamine Optimal Good Good Good Good Bad Good Good Soluble
9 Eburnamonine Optimal Good Good Good Good Bad Good Good Soluble
10 Geissoschizine Optimal Good Good Good Good Good Good Good Insoluble
11 Isositsirikine Optimal Good Good Good Good Good Good Good Soluble
12 16-Epi-Z-isositsirikine Optimal Good Good Good Good Good Good Good Soluble
13 Leuconalm Optimal Good Good Good Good Good Good Good Soluble
14 Rhazinliam Lipophilic Good Good Good Good Good Good Moderate Highly insoluble
15 Tetrahydrosecamine Very lipophilic Bad Good Good Bad Bad Bad Bad Soluble
16 Presecamine Very lipophilic Bad Good Good Bad Bad Bad Bad Soluble
17 Sewarine Optimal Good Good Good Good Bad Good Good Soluble
18 Stemmadenine Optimal Good Good Good Good Bad Good Good Soluble
19 Strictamine Optimal Good Good Good Good Bad Good Good Insoluble
20 Strictosamide Optimal Moderate Good Good Good Bad Good Bad Soluble
21 Strictosidine Optimal Bad Bad Bad Good Bad Bad Bad Soluble
22 Taberonine Optimal Good Good Good Good Bad Good Good Soluble
23 Tetrahydrlstonine Optimal Good Good Good Good Bad Good Good Soluble
24 Vallesiachotamine Optimal Good Good Good Good Good Good Good Highly insoluble
25 Aspidospermoise Optimal Good Good Good Good Bad Good Good Soluble
26 Bhimbrine Optimal Good Good Good Good Good Good Good Soluble
27 Bhimbrine N-oxide Optimal Good Good Good Good Good Good Good Soluble
28 Rhazimine Optimal Good Good Good Good Bad Good Good Soluble
29 Rhazimanine Optimal Good Good Good Good Good Good Good Soluble
30 Rhazicine Optimal Good Good Good Good Bad Good Good Soluble
31 Leepacine Optimal Good Good Good Good Bad Good Good Soluble
32 2-Methoxy,1-2,dihydro rhazamine Optimal Good Good Good Good Bad Good Good Soluble
33 HR-1 Optimal Good Good Good Good Good Good Good Soluble
34 Vincanicine Optimal Good Good Good Good Bad Good Good Soluble
35 Rhazinaline Optimal Good Good Good Good Bad Good Good Insoluble
36 Beta-sitosterol Very lipophilic Lipophilic Good Good Good Good Good Moderate Moderate
37 Ursolic acid Very lipophilic Lipophilic Good Good Good Good Bad Moderate Highly insoluble
38 Stigmasterol Lipophilic Good Good Good Good Good Moderate Moderate Insoluble
39 Olenaolic acid Very lipop Lipophilic Good Good Good Good Bad Moderate Highly insoluble
40 Rhazidigenine (rhazidine) Optimal Optimal Good Good Good Good Good Good Good
41 N-methylleuconolam Optimal Good Good Good Good Good Good Good Soluble
42 (+)-Quebranchamine Lipophilic Good Good Good Good Good Good Moderate Soluble
43 Polyneuridine Optimal Good Good Good Good Bad Good Good Soluble
44 (+)-Vincadiformine Optimal Good Good Good Good Bad Good Good Soluble
45 (−)-Vincadiformine Optimal Good Good Good Good Bad Good Good Soluble
46 Secamine Very Lipop Bad Good Good Bad Bad Bad Bad
47 Vincadine Optimal Good Good Good Good Good Good Good Soluble
48 Bis-strictidine Very lipop Bad Good Good Good Bad Bad Bad Insoluble
49 3,14-Dehydrorhazigine Very lipop Bad Good Good Bad Bad Bad Bad Highly insoluble
50 16-Hydrorhazisidine Very lipop Bad Good Good Bad Bad Bad Bad Soluble
51 Rhazisidine Very lipop Bad Good Good Good Bad Bad Bad Insoluble
52 Isorhazicine Optimal Good Good Good Good Bad Good Good Soluble
53 Rhazigine Very lipop Bad Good Good Bad Bad Bad Bad Soluble
54 Strictisidine Optimal Good Good Good Good Bad Good Good Soluble
55 Strictamine-N-oxide Optimal Good Good Good Good Bad Good Good Soluble
56 Strictigine Optimal Good Good Good Good Bad Good Good Soluble
57 Strictine Optimal Good Good Good Good Bad Good Good Highly insoluble
58 Stricticine Optimal Good Good Good Good Bad Good Good Soluble
59 Strictalamine Optimal Good Good Good Good Bad Good Good Insoluble
60 1,2-Dehydro-aspidospermine Optimal Good Good Good Good Bad Good Good Soluble
61 Tetrahydrosecodine Lipophilichilic Good Good Good Good Good Good Moderate Soluble
62 Dihydrosecodine Lipophilichilic Good Good Good Good Good Good Moderate Soluble
63 Dihydrosecamine Very lipophilic Bad Good Good Bad Bad Bad Bad Soluble
64 Dihydropresecamine Very lipophilic Bad Good Good Bad Bad Bad Bad Soluble
65 Tetrahydropresecamine Very lipop Bad Good Good Bad Bad Bad Bad Soluble
66 Rhazinol Optimal Good Good Good Good Bad Good Good Insoluble
67 Rhazimol Optimal Good Good Good Good Bad Good Good Insoluble
68 Rhazidigenine-N-oxide Optimal Good Good Good Good Good Good Good Soluble
69 (−)-16R,21R-Omethyleburmanine Optimal Good Good Good Good Bad Good Good Soluble
70 Decarbomethoxy-15,20,16,17-tetrahydrosecodine Very lipophilic Good Good Good Good Good Moderate Moderate Soluble
71 1,2-Dehydroaspidosper midine-N-oxide Optimal Good Good Good Good Bad Good Good Soluble
72 Rhazizine Optimal Good Good Good Good Bad Good Good Soluble
73 15-Hydroxyvincadiffor mine Optimal Good Good Good Good Bad Good Good Soluble
74 Dihydroburnamenine Lipophilic Good Good Good Good Bad Good Moderate Soluble
75 16s,16′-Decarboxytetra hydrosecamine Very lipop Bad Good Good Bad Bad Bad Bad Soluble
76 Nor-C-fluorocuraine Optimal Good Good Good Good Bad Good Good Soluble
77 Strictibine Optimal Good Good Good Good Good Good Good Insoluble
  1. LogP partition-coefficient, MW molecular weight, HBD hydrogen bond donor, HBA hydrogen bond acceptors, #RotB number of rotatable bonds, Rings # of ideally acceptable rings, Rule-of-5 Lipinski’s rule of five, Leadlike leadlikeness, Solubility solubility classification