Physicochemical properties of the 20 compounds for good oral bioavailabilitya.
No. | Compounds | Lipinski's rules | Lipinski's violations | Bioavailability score | |||
---|---|---|---|---|---|---|---|
MW | HBA | HBD | Mlog P | ||||
<500 | <10 | ≤5 | ≤4.15 | ≤1 | >0.1 | ||
1 | 1-Methoxycyclohexa-1,3-diene | 110.15 | 1 | 0 | 1.24 | 0 | 0.55 |
2 | 1-Methyl-3-piperidinol | 115.17 | 2 | 1 | 0.21 | 0 | 0.55 |
3 | 2,4-Diamino-6-pyrimidinone | 126.12 | 2 | 3 | −1.82 | 0 | 0.55 |
4 | 3,4-Pentadienal | 82.10 | 2 | 1 | 0.81 | 0 | 0.55 |
5 | 3-Hydroxy-2,3-dihydromaltol | 144.13 | 4 | 2 | −1.77 | 0 | 0.85 |
6 | 5-(Hydroxymethyl)furfural | 126.11 | 3 | 1 | −1.06 | 0 | 0.55 |
7 | 1-Octanamine | 129.24 | 1 | 1 | 2.22 | 0 | 0.55 |
8 | Propanoic acid, 3-hydroxy- | 90.08 | 3 | 2 | −0.85 | 0 | 0.85 |
9 | 2-Thio-6-azauracil | 129.14 | 2 | 2 | −1.25 | 0 | 0.55 |
10 | 4-Ethyl-2,5-dimethylisoxazolidine, (E)- | 129.20 | 2 | 0 | 1.38 | 0 | 0.55 |
11 | 2,5-Dimethoxy-4-methylbenzaldehyde | 180.20 | 3 | 0 | 1.13 | 0 | 0.55 |
12 | N-Hydroxymethylacetamide | 89.09 | 2 | 2 | −0.85 | 0 | 0.55 |
13 | 2-Furanone | 84.07 | 2 | 0 | −0.01 | 0 | 0.55 |
14 | 2,3-Dihydro-5H-1,4-dioxepine | 100.01 | 2 | 0 | −0.31 | 0 | 0.55 |
15 | Oleic acid | 282.46 | 2 | 1 | 4.57 | 1 | 0.85 |
16 | Loliolide | 196.24 | 3 | 1 | 1.49 | 0 | 0.55 |
17 | Citronellylacetone | 196.33 | 1 | 0 | 3.43 | 0 | 0.55 |
18 | Cyclopentaneundecanoic acid, methyl ester | 268.43 | 2 | 0 | 4.04 | 0 | 0.55 |
19 | Palmitic acid | 256.42 | 2 | 1 | 4.19 | 1 | 0.85 |
20 | Methyl elaidolinolenate | 292.46 | 2 | 0 | 4.61 | 1 | 0.55 |
21 | Phytol | 296.53 | 1 | 1 | 5.25 | 1 | 0.55 |
22 | Linolenyl alcohol | 264.45 | 1 | 1 | 4.59 | 1 | 0.55 |
23 | Stearic acid | 284.48 | 2 | 1 | 4.67 | 1 | 0.85 |
24 | Octyl adipate | 370.57 | 4 | 0 | 4.55 | 1 | 0.55 |
25 | Monopalmitin | 330.50 | 4 | 2 | 3.18 | 0 | 0.55 |
26 | 9,12,15-Octadecatrienol | 264.45 | 1 | 1 | 4.59 | 1 | 0.55 |
27 | Squalene | 410.72 | 0 | 0 | 7.93 | 1 | 0.55 |
28 | Vitamin E | 430.71 | 2 | 1 | 6.14 | 1 | 0.55 |
29 | Clionasterol | 414.71 | 1 | 1 | 6.73 | 1 | 0.55 |
30 | α-Amyrin | 426.72 | 1 | 1 | 6.92 | 1 | 0.55 |
MW, molecular weight (g mol−1); HBA, hydrogen bond acceptor; HBD, hydrogen bond donor; log P, lipophilicity; bioavailability score, the ability of a drug or other substance to be absorbed and used by the body.