Table 2.
The Drug-like pattern and Toxicity risks of the screened molecules.
| Comp. | Bioavailability criteria |
DruglikenessVio. |
F |
SA |
Tox-R |
||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| MW |
LogP |
nHBA |
nHBD |
nROB |
MR |
RO5 |
Viber |
>10% | 1–10 | +/±/- | |
| ≤500 D | <5 | <10 | <5 | <10 | 40–130 | 0 ≤ Vio≤2 | |||||
| C1 (CBDA) | 358.47 | 3.79 | 4 | 3 | 7 | 106.81 | 0 | 0 | 0.56 | 4.25 | - |
| C4 (CBD) | 314.46 | 4.31 | 2 | 2 | 6 | 99.85 | 0 | 0 | 0.55 | 4.05 | - |
| C5 (THCV) | 286.41 | 3.94 | 2 | 1 | 2 | 88.30 | 0 | 0 | 0.55 | 4.05 | - |
| C6 (CNB) | 310.43 | 4.23 | 2 | 1 | 4 | 97.10 | 0 | 0 | 0.55 | 3.39 | - |
| C7 (Δ-9-THC) | 314.46 | 4.39 | 2 | 1 | 4 | 97.91 | 0 | 0 | 0.55 | 4.27 | - |
| C8 (Δ-8-THC) | 314.46 | 4.39 | 2 | 1 | 4 | 97.91 | 0 | 0 | 0.55 | 4.21 | - |
| C9 (CBL) | 314.46 | 4.48 | 2 | 1 | 4 | 96.01 | 0 | 0 | 0.55 | 4.37 | - |
| C10 (CBC) | 314.46 | 4.31 | 2 | 1 | 7 | 100.34 | 0 | 0 | 0.55 | 4.26 | +RE, +MG |
| C11 (THCA) | 358.47 | 3.88 | 4 | 2 | 5 | 104.87 | 0 | 0 | 0.85 | 4.43 | - |
| C12 (CBCA) | 358.47 | 3.79 | 4 | 2 | 8 | 107.30 | 0 | 0 | 0.85 | 4.40 | +RE, +MG |
| T15 (BCP) | 204.35 | 4.63 | 0 | 0 | 0 | 68.78 | 0 | 0 | 0.55 | 4.51 | - |
| T17 (NRD) | 222.37 | 3.86 | 1 | 1 | 7 | 74.00 | 0 | 0 | 0.55 | 3.53 | +IRR |
| T25 (γ-Ele) | 204.35 | 4.53 | 0 | 0 | 2 | 70.42 | 0 | 0 | 0.55 | 3.81 | - |
| T28 (β-EUD) | 204.35 | 4.63 | 0 | 0 | 1 | 68.78 | 0 | 0 | 0.55 | 3.42 | - |
| Tam | 371.51 | 5.10 | 2 | 0 | 8 | 119.72 | 1 | 0 | 0.55 | 3.01 | +RE |
| Erlo | 393.44 | 1.89 | 6 | 1 | 10 | 111.40 | 1 | 0 | 0.55 | 3.19 | - |
MW: Molecular weight; MR: Molar Refractivity, LogP: Lipophilicity; nHBA: Num. H-bond acceptors; nHBD: Num. H-bond donors; nROB: Num. rotatable bonds; MR: Molar Refractivity, nVio: Num. volations, F: Bioavailability Score, SA: Synthetic accessibility.Tox-R: Potential toxicity risks: IRR: Irritant, RE:Reproductive effective, MG: Mutagenic, TUMO: Tumorigenic (+: highly toxic; -: not toxic; ±: slightly toxic. Tam: Tamoxifen, Erl: Erlotinib.