Table 2.
Details of different drug-likeness rules, bioavailability, lead-likeness, synthetic accessibility, and alerts for PAINS & Brenk.
| Compound | Drug-likeness Rules | Alerts | Lead likeness | Synthetic Accessibility | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Lipinski (Pfizer) |
Ghose (Amgen) |
Veber (GSK) |
Egan (Pharmacia) |
Muegge (Bayer) |
Bioavailability score | PAINS | Brenk | |||
| F1 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3 |
| F2 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.15 |
| F3 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 2.96 |
| F4 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.04 |
| F5 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** Hydroquinone# |
Yes | 3.08 |
| F6 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | Hydroquinone# | Yes | 3.17 |
| F7 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.05 |
| F8 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.37 |
| F9 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | Hydroquinone# | Yes | 3.15 |
| F10 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | Hydroquinone# | Yes | 3.24 |
| F11 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.11 |
| F12 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | Hydroquinone# | Yes | 3.25 |
| F13 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.18 |
| F14 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.37 |
| F15 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.12 |
| F16 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.02 |
| F17 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.10 |
| F18 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.12 |
| F19 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | Hydroquinone# | Yes | 3.34 |
| F20 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.01 |
| F21 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.13 |
| F22 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | XLOGP3 >3.5 |
3.35 |
| F23 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.14 |
| F24 | 0 | Yes | Yes | Yes | Yes | 0.55 | Catechol_A* | Catechol** | Yes | 3.19 |
| F25 | 0 | Yes | Yes | Yes | Yes | 0.55 | 0 | 0 | Yes | 3.34 |
*
**
#
.