| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 153.14 |
| Log P | RDKit | 0.67 |
| Topological polar surface area (Å2) | RDKit | 83.55 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 7 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 1 |
| 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 | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| 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 | 1 |
| 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 | 3 |
| Ghose filter | RDKit | Failed |
| 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 | 0.408716 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.56 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.62 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 2 |
| 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_001759 | ENSG00000138794 | CASP6 | 839 | ChEMBL, NPASS |
| TAR_EXP_000747 | ENSG00000138413 | IDH1 | 3417 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001080 | ENSG00000152256 | PDK1 | 5163 | ChEMBL |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_000608 | ENSG00000115419 | GLS | 2744 | NPASS |
| TAR_EXP_001764 | ENSG00000165806 | CASP7 | 840 | ChEMBL, NPASS |
| TAR_EXP_001767 | ENSG00000132906 | CASP9 | 842 | NPASS |
| TAR_EXP_001905 | ENSG00000178562 | CD28 | 940 | ChEMBL |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | ChEMBL, NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | ChEMBL, NPASS |
| TAR_EXP_000517 | ENSG00000160211 | G6PD | 2539 | NPASS |
