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

Obaid, Abdullah Y.; Voleti, Sreedhara; Bora, Roop Singh; Hajrah, Nahid H.; Omer, Abdulkader M. Shaikh; Sabir, Jamal S. M.; Saini, Kulvinder Singh

doi:10.1186/s13065-017-0240-1

BMC Chemistry

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

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

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