| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 514.44 |
| Log P | RDKit | 0.88 |
| Topological polar surface area (Å2) | RDKit | 178.26 |
| Number of hydrogen bond acceptors | RDKit | 12 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 25 |
| Number of heavy atoms | RDKit | 37 |
| Number of heteroatoms | RDKit | 12 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.2 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 18 |
| Number of sp3 hybridized carbon atoms | RDKit | 7 |
| Shape complexity | RDKit | 0.28 |
| Number of rotatable bonds | RDKit | 6 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 4 |
| Total number of rings | RDKit | 5 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| 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 | 2 |
| Lipinski’s rule of 5 filter | RDKit | Failed |
| Number of Ghose filter violations | RDKit | 1 |
| Ghose filter | RDKit | Failed |
| 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 | 0.267416 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.41 |
| Number of PAINS structural alerts | SwissADME | 0 |
| 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 | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001929 | ENSG00000079999 | KEAP1 | 9817 | ChEMBL |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | ChEMBL, NPASS |
| TAR_EXP_000319 | ENSG00000130816 | DNMT1 | 1786 | ChEMBL, NPASS |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | ChEMBL, NPASS |
| TAR_EXP_001676 | ENSG00000165392 | WRN | 7486 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | NPASS |
| TAR_EXP_001366 | ENSG00000117152 | RGS4 | 5999 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | ChEMBL |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | ChEMBL, NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001139 | ENSG00000166851 | PLK1 | 5347 | NPASS |
| TAR_EXP_001151 | ENSG00000170734 | POLH | 5429 | ChEMBL, NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_000608 | ENSG00000115419 | GLS | 2744 | ChEMBL, NPASS |
