| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 260.2 |
| Log P | RDKit | 1.77 |
| Topological polar surface area (Å2) | RDKit | 111.13 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 13 |
| Number of heavy atoms | RDKit | 19 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 0 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.361843 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.40 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 2 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000331 | ENSG00000157540 | DYRK1A | 1859 | BindingDB, ChEMBL |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | ChEMBL, NPASS |
| TAR_EXP_000852 | ENSG00000069535 | MAOB | 4129 | ChEMBL, NPASS |
| TAR_EXP_000167 | ENSG00000013441 | CLK1 | 1195 | BindingDB, ChEMBL |
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL, NPASS |
| TAR_EXP_000660 | ENSG00000082701 | GSK3B | 2932 | BindingDB, ChEMBL |
| TAR_EXP_001295 | ENSG00000113240 | CLK4 | 57396 | BindingDB, ChEMBL |
| TAR_EXP_001772 | ENSG00000143479 | DYRK3 | 8444 | BindingDB, ChEMBL |
| TAR_EXP_001834 | ENSG00000176749 | CDK5R1 | 8851 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001823 | ENSG00000010219 | DYRK4 | 8798 | BindingDB, ChEMBL |
| TAR_EXP_000228 | ENSG00000213923 | CSNK1E | 1454 | ChEMBL |
| TAR_EXP_000169 | ENSG00000179335 | CLK3 | 1198 | ChEMBL |
| TAR_EXP_000168 | ENSG00000176444 | CLK2 | 1196 | BindingDB, ChEMBL |
| TAR_EXP_001875 | ENSG00000105204 | DYRK1B | 9149 | ChEMBL |
| TAR_EXP_001851 | ENSG00000282607 | MGAM | 8972 | ChEMBL |
| TAR_EXP_001775 | ENSG00000127334 | DYRK2 | 8445 | BindingDB, ChEMBL |
| TAR_EXP_000032 | ENSG00000164885 | CDK5 | 1020 | BindingDB, ChEMBL |
