Table 5.
Chemoinformatics analysis.
| compounds | ||||||
|---|---|---|---|---|---|---|
| properties | 6f | 6g | 6h | 6m | 6o | 6s |
| Lipinski rulea | ||||||
| molecular weight | 359.429 | 333.347 | 389.455 | 283.331 | 295.342 | 453.627 |
| HB accept | 3 | 4 | 4 | 3 | 3 | 4 |
| HB donor | 0 | 0 | 0 | 0 | 0 | 1 |
| LogP | 3.335 | 1.792 | 3.631 | 1.533 | 1.409 | 5.188 |
| chemical properties | ||||||
| Weiner patha | 2075 | 1661 | 2737 | 1015 | 1117 | 4787 |
| ring counta | 4 | 4 | 8 | 5 | 3 | 17 |
| PDL/PLLa | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| ADME properties | ||||||
| BBB (−3.0–1.2)b | 2.88269 | 1.161 | 0.23527 | 0.5112 | 0.36551 | 1.14616 |
| CaCo2 (nms) (<25, poor, >500, best)b | 34.0619 | 23.231 | 32.9739 | 25.026 | 16.0711 | 39.8231 |
| HIA (50–100%)b | 97.41 | 97.16 | 97.72 | 98.34 | 98.27 | 96.48 |
| rotatable bonds (0–15)a | 4 | 4 | 8 | 5 | 3 | 17 |
| TPSA (7.0–200.0)b | 57.01 | 66.24 | 66.24 | 57.01 | 57.01 | 77.24 |
| Toxicity propertiesc | ||||||
| DSSTox carcinogenic potency mutagenecity | Neg. | Neg. | Neg. | Neg. | Neg. | Neg. |
| (p: 0.161) | (p: 0.202) | (p: 0.112) | (p: 0.110) | (p: 0.189) | (p: 0.115) | |
| DSSTox carcinogenic potency mouse | Neg. | Neg. | Neg. | Neg. | Neg. | Neg. |
| (p: 0.083) | (p: 0.093) | (p: 0.099) | (p: 0.107) | (p: 0.141) | (p: 0.208) | |
aComputed using Screening Assistant 2 program. PDL, progressive drug like; PLL, progressive lead like.
bPreADMET software.
cLAZAR wherein Neg., negative and p, probability value.