International Journal of Phytomedicine and Phytotherapy
Table 2 Computed parameter values of F. religiosa phytochemicals by using ADMETLAB-2.0
S.no | Compound Name | QED score | Violations of Lipinski | GI Absorption | Volume distribution | Fraction unbound in plasms | BBB | CYP3A4 | Clearance | Rat Oral Acute Toxicity | Acute Toxicity Rule |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | Methyl 3-hydroxytetradecanoate | 0.427 | 0 | High | 0.648 | 4.146% L | Poor | NI/NS | 9.612 | Low | 0 |
2 | Naphthalene | 0.511 | 0 | Low | 1.177 | 5.173% H | Poor | NI/NS | 10.472 | Low | 0 |
3 | 2-Methoxy-4-vinylphenol | 0.699 | 0 | High | 0.918 | 11.299% H | Medium | NI/NS | 13.581 | Medium | 0 |
4 | tert-Butyldimethylsilyl acetate | 0.571 | 0 | High | 1.478 | 7.539% H | Excellent | NI/NS | 3.348 | Low | 0 |
5 | Hexadecan-1-ol | 0.401 | 0 | High | 2.697 | 1.643% L | Excellent | NI/NS | 5.716 | Low | 0 |
6 | 1-Bromo-2-methyldecane | 0.42 | 0 | Low | 3.552 | 2.603% L | Poor | NI/NS | 3.277 | Medium | 0 |
7 | Nonanoic acid, 9-oxo-, methyl ester | 0.331 | 0 | High | 0.657 | 77.664% H | Poor | NI/NS | 7.75 | Low | 0 |
8 | Ethyl(dimethyl)ethoxysilane | 0.535 | 0 | High | 1.051 | 1.532% L | Excellent | NI/NS | 5.07 | Low | 0 |
9 | Butanoic acid, 3-methyl-, hexadecyl ester | 0.211 | 1 | Low | 2.409 | 1.772% L | Excellent | NI/NS | 6.265 | Low | 0 |
10 | Hexadecane | 0.315 | 1 | Low | 3.848 | 1.584% L | Excellent | NI/NS | 4.564 | Low | 0 |
11 | 3,5-Di-tert-butylphenol | 0.68 | 0 | High | 4.514 | 6.813% H | Medium | I/S | 7.521 | Low | 0 |
12 | 3,7,11-Trimethyl-1-dodecanol | 0.577 | 0 | High | 1.74 | 2.439% L | Medium | NI/NS | 9.13 | Low | 0 |
13 | Dicyclopentenyl alcohol | 0.52 | 0 | High | 0.947 | 30.305% H | Medium | NI/NS | 11.803 | Medium | 0 |
14 | Dodecanoic acid, methyl ester | 0.404 | 0 | High | 0.813 | 3.435% L | Poor | NI/NS | 6.514 | Low | 0 |
15 | 1-iododotriacontane | 0.045 | 2 | Low | 5.569 | 0.48% L | Excellent | NI/NS | 4.091 | Low | 0 |
16 | Dimethyl nonanedioate | 0.46 | 0 | High | 0.615 | 55.639% H | Poor | NI/NS | 9.464 | Low | 0 |
17 | Diethyl benzene-1,2-dicarboxylate | 0.731 | 0 | High | 1.316 | 9.509% H | Excellent | NI/NS | 12.247 | Low | 0 |
18 | 1-Tetradecyl acetate | 0.332 | 0 | High | 1.601 | 2.654% L | Medium | NI/NS | 3.256 | Low | 0 |
19 | Diphenylmethanone | 0.652 | 0 | High | 0.658 | 1.674% L | Excellent | NI/NS | 1.416 | Low | 0 |
20 | 4-hydroxy-3,5-dimethoxybenzaldehyde | 0.714 | 0 | High | 0.646 | 16.177% H | Poor | NI/NS | 8.824 | Low | 0 |
21 | n-Tridecan-1-ol | 0.493 | 0 | High | 2.106 | 2.454% L | Medium | NI/NS | 6.843 | Low | 0 |
22 | Tetracosane | 0.183 | 1 | Low | 4.766 | 1.048% L | Excellent | NI/NS | 4.412 | Low | 0 |
23 | 2-hexadecyloxirane | 0.252 | 0 | Low | 1.802 | 1.611% L | Excellent | NI/NS | 4.237 | Low | 0 |
24 | 2,5-ditert-butylbenzene-1,4-diol | 0.657 | 0 | High | 4.41 | 5.181% H | Excellent | NI/S | 7.773 | Low | 0 |
25 | Methyl 12-methyltridecanoate | 0.387 | 0 | High | 0.891 | 2.152% L | Medium | NI/NS | 6.444 | Low | 0 |
26 | (E)-3-(4-Methoxyphenyl)prop-2-enoic acid | 0.718 | 0 | High | 0.221 | 8.527% H | Medium | NI/NS | 4.341 | Low | 0 |
27 | 1-butylsulfanyl-4-methylbenzene | 0.5 | 0 | High | 2.614 | 3.858% L | Poor | NI/NS | 10.637 | Low | 0 |
28 | 1-bromooctadecane | 0.201 | 1 | Low | 4.053 | 1.534% L | Excellent | NI/NS | 3.128 | Low | 0 |
29 | 2-nitrobenzene-1,3-diol | 0.468 | 0 | High | 0.467 | 9.843% H | Excellent | NI/NS | 8.828 | High | 0 |
30 | 2-methoxy-4-prop-2-enylphenol | 0.693 | 0 | High | 0.833 | 3.220% L | Excellent | NI/NS | 14.042 | Low | 0 |
31 | Pentadecanoic acid | 0.453 | 0 | High | 0.514 | 1.117% L | Excellent | NI/NS | 2.343 | Low | 0 |
32 | Methyl pentadecanoate | 0.332 | 0 | High | 1.69 | 1.628% L | Medium | NI/NS | 5.197 | Low | 0 |
33 | Docosan-1-ol | 0.226 | 1 | Low | 3.657 | 1.339% L | Excellent | NI/NS | 5.114 | Low | 0 |
34 | Henicosane | 0.223 | 1 | Low | 4.419 | 1.246% L | Excellent | NI/NS | 4.482 | Low | 0 |
35 | 2-hexyldecan-1-ol | 0.434 | 0 | High | 2.429 | 1.593% L | Excellent | NI/NS | 5.515 | Low | 0 |
36 | Bis(2-methylpropyl) benzene-1,2-dicarboxylate | 0.749 | 0 | High | 1.326 | 3.352% L | Excellent | NI/NS | 11.028 | Low | 0 |
37 | Methyl hexadecanoate | 0.301 | 0 | High | 2.026 | 1.521% L | Medium | NI/NS | 4.995 | Low | 0 |
38 | 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione | 0.635 | 0 | High | 1.007 | 15.545% H | Excellent | I/NS | 4.681 | High | 0 |
39 | Tetrapentacontane | 0.054 | 2 | Low | 8.866 | 0.12% L | Excellent | NI/NS | 3.479 | Low | 0 |
40 | Dibutyl benzene-1,2-dicarboxylate | 0.538 | 0 | High | 1.084 | 3.199% L | Excellent | NI/NS | 12.528 | Low | 0 |
41 | Methyl heptadecanoate | 0.271 | 0 | High | 2.345 | 1.462% L | Excellent | NI/NS | 4.864 | Low | 0 |
42 | Tetracontane-1,40-diol | 0.069 | 2 | Low | 5.367 | 0.477% L | Excellent | NI/NS | 4.873 | Low | 0 |
43 | Octadecanoic acid | 0.271 | 0 | High | 2.345 | 1.462% L | Excellent | NI/NS | 4.864 | Low | 0 |
44 | Methyl 2-hydroxyhexadecanoate | 0.374 | 0 | High | 1.096 | 2.735% L | Low | NI/NS | 4.939 | Low | 0 |
45 | Ethyl (9Z,12Z)-octadeca-9,12-dienoate | 0.2 | 1 | High | 2.809 | 1.109% L | Medium | I/NS | 4.687 | Low | 0 |
46 | Methyl (E)-octadec-9-enoate | 0.204 | 0 | High | 3.858 | 1.015% L | Medium | I/NS | 3.469 | Low | 0 |
47 | Methyl octadecanoate | 0.243 | 0 | High | 2.647 | 1.409% L | Excellent | NI/NS | 4.767 | Low | 0 |
48 | Methyl 10-methyloctadecanoate | 0.235 | 1 | Low | 2.491 | 1.544% L | Excellent | NI/NS | 5.37 | Low | 0 |
49 | Octacosan-1-ol | 0.141 | 2 | Low | 4.52 | 0.936% L | Excellent | NI/NS | 4.862 | Low | 0 |
50 | (Z)-hexadec-7-enal | 0.237 | 0 | High | 3.735 | 2.944% L | Poor | NI/NS | 3.858 | Low | 0 |
51 | Pentatriacontane | 0.082 | 2 | Low | 6.195 | 0.455% L | Excellent | NI/NS | 4.115 | Low | 0 |
52 | Methyl icosanoate | 0.196 | 2 | Low | 3.112 | 1.311% L | Excellent | NI/NS | 4.655 | Low | 0 |
53 | N-[[3,6-dichloro-2,7-bis[2-(diethylamino)ethoxy]fluoren-9-ylidene]amino]-2,2-dimethylpropanamide | 0.241 | 1 | High | 2.315 | 1.023% L | Medium | NI/S | 6.195 | Low | 0 |