| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 454.7 |
| Log P | RDKit | 7.3 |
| Topological polar surface area (Å2) | RDKit | 54.37 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 30 |
| Number of heavy atoms | RDKit | 33 |
| Number of heteroatoms | RDKit | 3 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 9 |
| Stereochemical complexity | RDKit | 0.3 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 4 |
| Number of sp3 hybridized carbon atoms | RDKit | 26 |
| Shape complexity | RDKit | 0.87 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 5 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 5 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 5 |
| Number of saturated carbocycles | RDKit | 5 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 5 |
| 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 | 3 |
| 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 | 0.445426 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| Solubility class [ESOL] | SwissADME | Poorly soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -3.47 |
| 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 | Yes |
| 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_000991 | ENSG00000135318 | NT5E | 4907 | ChEMBL |
| TAR_EXP_000252 | ENSG00000179921 | GPBAR1 | 151306 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001547 | ENSG00000275349 | SMN1 | 6606 | NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_001942 | ENSG00000012504 | NR1H4 | 9971 | NPASS |
| TAR_EXP_001139 | ENSG00000166851 | PLK1 | 5347 | ChEMBL, NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
