| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 458.38 |
| Log P | RDKit | 2.23 |
| Topological polar surface area (Å2) | RDKit | 197.37 |
| Number of hydrogen bond acceptors | RDKit | 11 |
| Number of hydrogen bond donors | RDKit | 8 |
| Number of carbon atoms | RDKit | 22 |
| Number of heavy atoms | RDKit | 33 |
| Number of heteroatoms | RDKit | 11 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.09 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 19 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Shape complexity | RDKit | 0.14 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 3 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 2 |
| Lipinski’s rule of 5 filter | RDKit | Failed |
| Number of Ghose filter violations | RDKit | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Bad |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.211503 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.27 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001101 | ENSG00000142657 | PGD | 5226 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001875 | ENSG00000105204 | DYRK1B | 9149 | BindingDB |
| TAR_EXP_001733 | ENSG00000172732 | MUS81 | 80198 | ChEMBL |
| TAR_EXP_001273 | ENSG00000100804 | PSMB5 | 5693 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001073 | ENSG00000077463 | SIRT6 | 51548 | ChEMBL |
| TAR_EXP_000334 | ENSG00000117298 | ECE1 | 1889 | ChEMBL |
| TAR_EXP_001551 | ENSG00000145335 | SNCA | 6622 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000723 | ENSG00000096384 | HSP90AB1 | 3326 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000874 | ENSG00000105976 | MET | 4233 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001359 | ENSG00000171791 | BCL2 | 596 | ChEMBL, NPASS |
| TAR_EXP_000331 | ENSG00000157540 | DYRK1A | 1859 | BindingDB, ChEMBL |
