| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 286.46 |
| Log P | RDKit | 5.55 |
| Topological polar surface area (Å2) | RDKit | 20.23 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 1 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.1 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 14 |
| Shape complexity | RDKit | 0.7 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0 |
| Ghose filter | RDKit | Passed |
| 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 | 0.717711 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -3.28 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000747 | ENSG00000138413 | IDH1 | 3417 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000845 | ENSG00000166949 | SMAD3 | 4088 | NPASS |
| TAR_EXP_000722 | ENSG00000080824 | HSP90AA1 | 3320 | ChEMBL, NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_000475 | ENSG00000120948 | TARDBP | 23435 | NPASS |
| TAR_EXP_000102 | ENSG00000091428 | RAPGEF4 | 11069 | NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001468 | ENSG00000204842 | ATXN2 | 6311 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | NPASS |
