TABLE 1.
Parameters which are extracted from the Physicochemical Databases and httk Databases. “(Pred)” refers to predicted values and “(Exp)” refers to experimental values. A checkmark (✓) denotes the presence of the parameter in the database, whilst a cross mark (✗) denotes the absence of the parameter from the database.
| Physchem databases | httk databases | ||||
|---|---|---|---|---|---|
| Parameters | ChEMBL | SusDat | Obach 2008 | Wambaugh 2019 | chem_physical_invitro_database |
| MW | ✓ | ✓ | ✗ | ✓ | ✓ |
| LogP (Exp) | ✗ | ✓ | ✗ | ✗ | ✓ |
| LogP (Pred) | ✓ | ✓ | ✗ | ✓ | ✓ |
| pKa (Pred) | ✓ | ✗ | ✗ | ✓ | ✓ |
| PSA (Pred) | ✓ | ✗ | ✗ | ✗ | ✗ |
| HBD (Pred) | ✓ | ✗ | ✗ | ✗ | ✗ |
| LogD (Pred) | ✓ | ✗ | ✗ | ✗ | ✗ |
| f u (in vitro) | ✗ | ✗ | ✓ | ✓ | ✓ |
| CL int (in vitro) | ✗ | ✗ | ✗ | ✓ | ✓ |
| BP ratio (in vitro) | ✗ | ✗ | ✗ | ✗ | ✓ |
| CL sys (in vitro) | ✗ | ✗ | ✓ | ✗ | ✗ |
| CAS | ✗ | ✓ | ✓ | ✓ | ✓ |
| DTXSID | ✗ | ✓ | ✗ | ✓ | ✓ |
| SMILES | ✓ | ✓ | ✗ | ✓ | ✓ |