Table 6.
Lipinski properties of the derivatives of Azetidine-2-carbonitriles analyzed with SwissADME
| Lipinski’s parameters | MR | log Kp (cm/s) |
nRotB
(≤10) |
GI absorption | CYP1A2 inhibitor | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| S/N |
MW
(≤500 Da) |
MLogP (<5) | nHBD (≤5) | nHBA (≤10) | TPSA (<140 Å2) | Lipinski Violation | |||||
| D1 | 475.97 | 3.42 | 2 | 4 | 85.59 | 0 | 135.82 | -5.69 | 9 | High | Yes |
| D2 | 475.97 | 3.42 | 2 | 4 | 85.59 | 0 | 135.82 | -5.69 | 9 | High | Yes |
| D3 | 475.97 | 3.42 | 2 | 4 | 85.59 | 0 | 135.82 | -5.69 | 9 | High | Yes |
| D4 | 486.52 | 2.07 | 2 | 6 | 131.41 | 0 | 139.64 | -6.31 | 10 | Low | No |
| D5 | 486.52 | 2.07 | 2 | 6 | 131.41 | 0 | 139.64 | -6.31 | 10 | Low | No |
| D6 | 486.52 | 2.07 | 2 | 6 | 131.41 | 0 | 139.64 | -6.31 | 10 | Low | No |
| D7 | 486.52 | 2.07 | 2 | 6 | 131.41 | 0 | 139.64 | -6.31 | 10 | Low | No |
| D8 | 486.52 | 2.07 | 2 | 6 | 131.41 | 0 | 139.64 | -6.31 | 10 | Low | No |
| D9 | 520.96 | 2.53 | 2 | 6 | 131.41 | 1 | 144.65 | -6.08 | 10 | Low | No |
| D10 | 520.96 | 2.53 | 2 | 6 | 131.41 | 1 | 144.65 | -6.08 | 10 | Low | No |
| D11 | 520.96 | 2.53 | 2 | 6 | 131.41 | 1 | 144.65 | -6.08 | 10 | Low | No |
| D12 | 520.96 | 2.53 | 2 | 6 | 131.41 | 1 | 144.65 | -6.08 | 10 | Low | No |
| D13 | 459.51 | 3.32 | 2 | 5 | 85.59 | 0 | 130.77 | -5.96 | 9 | High | No |
| D14 | 567.42 | 3.61 | 2 | 4 | 85.59 | 1 | 143.53 | -6.23 | 9 | High | Yes |
| D15 | 520.42 | 3.51 | 2 | 4 | 85.59 | 1 | 138.51 | -5.91 | 9 | High | Yes |
| D16 | 565.42 | 2.63 | 2 | 6 | 131.41 | 1 | 147.34 | -6.31 | 10 | Low | No |
MW: Molecular weight; LogP: Log of octanol/water partition coefficient;GI (Gastrointestinal) absorption; nHBA: Number of hydrogen bond acceptor(s); nHBD: Number of hydrogen bond donor(s), CYP1A2: Cytochrome P450 family 1 subfamily A member 2, MR-Molar refractivity, nRotB: Number of rotatable bonds; TPSA: Total polar surface area; log Kp: Log of skin permeability.