| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 505.57 |
| Log P | RDKit | 3.05 |
| Topological polar surface area (Å2) | RDKit | 97.69 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 29 |
| Number of heavy atoms | RDKit | 37 |
| Number of heteroatoms | RDKit | 8 |
| Number of nitrogen atoms | RDKit | 1 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.17 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 19 |
| Number of sp3 hybridized carbon atoms | RDKit | 10 |
| Shape complexity | RDKit | 0.34 |
| Number of rotatable bonds | RDKit | 6 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 3 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 5 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 5 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 2 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.531523 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -7.37 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | Yes |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000475 | ENSG00000120948 | TARDBP | 23435 | NPASS |
| TAR_EXP_000354 | ENSG00000161960 | EIF4A1 | 1973 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000747 | ENSG00000138413 | IDH1 | 3417 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | ChEMBL, NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | ChEMBL, NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_001362 | ENSG00000173039 | RELA | 5970 | ChEMBL, NPASS |
| TAR_EXP_001468 | ENSG00000204842 | ATXN2 | 6311 | NPASS |
| TAR_EXP_001551 | ENSG00000145335 | SNCA | 6622 | NPASS |
| TAR_EXP_000083 | ENSG00000135346 | CGA | 1081 | NPASS |
