| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 268.27 |
| Log P | RDKit | 3.17 |
| Topological polar surface area (Å2) | RDKit | 59.67 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| 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 | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.06 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.775103 |
| 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 | -5.39 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001549 | ENSG00000166311 | SMPD1 | 6609 | NPASS |
| TAR_EXP_000814 | ENSG00000108424 | KPNB1 | 3837 | NPASS |
| TAR_EXP_001621 | ENSG00000141510 | TP53 | 7157 | NPASS |
| TAR_EXP_001735 | ENSG00000107854 | TNKS2 | 80351 | ChEMBL, NPASS |
| TAR_EXP_001812 | ENSG00000173273 | TNKS | 8658 | ChEMBL, NPASS |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | ChEMBL, NPASS |
| TAR_EXP_001557 | ENSG00000012048 | BRCA1 | 672 | NPASS |
| TAR_EXP_000873 | ENSG00000133895 | MEN1 | 4221 | ChEMBL |
| TAR_EXP_000715 | ENSG00000044574 | HSPA5 | 3309 | NPASS |
| TAR_EXP_000271 | ENSG00000165841 | CYP2C19 | 1557 | ChEMBL, NPASS |
| TAR_EXP_000614 | ENSG00000087460 | GNAS | 2778 | NPASS |
| TAR_EXP_000539 | ENSG00000115828 | QPCT | 25797 | ChEMBL, NPASS |
| TAR_EXP_000392 | ENSG00000157554 | ERG | 2078 | NPASS |
| TAR_EXP_000285 | ENSG00000137869 | CYP19A1 | 1588 | BindingDB |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | ChEMBL, NPASS |
| TAR_EXP_000273 | ENSG00000138109 | CYP2C9 | 1559 | NPASS |
| TAR_EXP_000219 | ENSG00000143799 | PARP1 | 142 | ChEMBL, NPASS |
| TAR_EXP_000017 | ENSG00000169371 | SNUPN | 10073 | NPASS |
