Molecular properties and ADME pharmacokinetics of the promising compoundsa.
| # | Molsoft | Molinspiration 2018.10 | SwissADME | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| HBA | HBD | Solubility (mg L−1) | Drug score | MWt (D) | MV (Å3) | PSA (Å2) | Log p | BBB score | n violations | Drug likeness (Lipinski Pfizer filter) | |
| 4 | 4 | 1 | 1.25 | 0.84 | 490 | 507.4 | 65.99 | 5.0 | 3.84 | 0 | Yes |
| 6 | 4 | 1 | 134.68 | 0.12 | 394.12 | 433.08 | 66.27 | 3.23 | 3.71 | 0 | Yes |
| 10 | 4 | 2 | 91.36 | 0.0 | 378.12 | 430.63 | 67.20 | 3.12 | 2.74 | 0 | Yes |
| 11 | 5 | 1 | 230.53 | −0.22 | 347.14 | 393.24 | 81.13 | 2.76 | 3.12 | 0 | Yes |
a
“Mwt: molecular weight, MV: molecular volume, PAS: polar surface area, log p: log p: octanol–water partition coefficient, nrotb: number of rotatable bonds, nviolations: number of violations, HBA: hydrogen bond acceptor, HBD: hydrogen bond donor, drug-likeness score, compounds having negative or zero value should not be considered as drug-like”. Drug likeness (Lipinski Pfizer filter)/“yes, drug-like” MW ≤ 500, log p ≤ 4.25, HBA ≤ 10 and HBD ≤ 5”.