Table 4.
The drug-able properties (physicochemical, lipophilicity, water solubility, drug-likeness (RO5) and synthetic accessibility properties) and toxicity of 51 phytochemicals.
| Peak No. | Compound CID | Canonical SMILES | Physicochemical properties |
Lipophilicity (cLOGPo/w) |
Water solubility [LogS (ESOL)] |
Drug likeness |
Medicinal chemistry |
Toxicity |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MW (g/mol) | No. of HBA | No. of HBD | No. of rotatable bonds | TPSA | RO5 violation | Synthetic accessibility score |
hERG inhibitor |
AMES toxicity | Carcinogenicity | Hepatotoxicity | Rat oral acute toxicity | |||||
| 7 | 91698641 | CCOCCOC(=O)CC(C)C | 174.24 | 3 | 0 | 7 | 35.53 | 1.86 | −1.47 | 0 | 2.09 | NI | NT | NC | NT | NT |
| 14 | 99038 | CC1C2CC(C2(C)C)CC1O | 154.25 | 1 | 1 | 0 | 20.23 | 2.25 | −2.4 | 0 | 3.8 | NI | NT | NC | NT | NT |
| 24 | 98219 | CCCCCCCC(C)Br | 207.15 | 0 | 0 | 6 | 0 | 3.98 | −3.81 | 0 | 3.91 | NI | NT | NC | NT | NT |
| 28 | 244 | C1=CC]C(C]C1)CO | 108.14 | 1 | 1 | 1 | 20.23 | 1.41 | −1.69 | 0 | 1 | NI | NT | NC | NT | NT |
| 34 | 31276 | CC(C)CCOC(=O)C | 130.18 | 2 | 0 | 4 | 26.3 | 1.76 | −1.8 | 0 | 1.19 | NI | NT | NC | NT | NT |
| 35 | 559104 | CCCCC(=O)C(C)(C(C)C)C(C1=CC]CC]C1)O | 262.39 | 2 | 1 | 7 | 37.3 | 3.66 | −3.65 | 0 | 2.74 | NI | NT | NC | NT | NT |
| 37 | 6054 | C1=CC]C(C]C1)CCO | 122.16 | 1 | 1 | 2 | 20.23 | 1.64 | −1.82 | 0 | 1 | NI | NT | NC | NT | NT |
| 46 | 24847 | CCCCCC(CCC)CO | 158.28 | 1 | 1 | 7 | 20.23 | 3.08 | −2.72 | 0 | 2.1 | NI | NT | NC | NT | NT |
I = Inhibitor; NI = Non-inhibitor; NC = Noncarcinognic; NT = Non-toxic; T = Toxic.