| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 180.16 |
| Log P | RDKit | -3.22 |
| Topological polar surface area (Å2) | RDKit | 110.38 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 6 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.83 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 0 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Shape complexity | RDKit | 1 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 1 |
| 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 | 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 | 2 |
| 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 | 0.290153 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Highly soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -9.70 |
| 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 | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000017 | ENSG00000169371 | SNUPN | 10073 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | NPASS |
| TAR_EXP_000747 | ENSG00000138413 | IDH1 | 3417 | NPASS |
| TAR_EXP_000814 | ENSG00000108424 | KPNB1 | 3837 | NPASS |
| TAR_EXP_001786 | ENSG00000130720 | FIBCD1 | 84929 | ChEMBL, NPASS |
| TAR_EXP_001780 | ENSG00000172728 | POFUT3 | 84750 | ChEMBL, NPASS |
| TAR_EXP_000595 | ENSG00000170266 | GLB1 | 2720 | ChEMBL, NPASS |
| TAR_EXP_000572 | ENSG00000108773 | KAT2A | 2648 | NPASS |
| TAR_EXP_000567 | ENSG00000177628 | GBA1 | 2629 | ChEMBL, NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
