| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 300.27 |
| Log P | RDKit | 2.59 |
| Topological polar surface area (Å2) | RDKit | 100.13 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 22 |
| Number of heteroatoms | RDKit | 6 |
| 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 | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.672311 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.56 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| 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_001151 | ENSG00000170734 | POLH | 5429 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001150 | ENSG00000070501 | POLB | 5423 | ChEMBL, NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | ChEMBL, NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | ChEMBL, NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_000864 | ENSG00000143384 | MCL1 | 4170 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_001360 | ENSG00000004700 | RECQL | 5965 | ChEMBL, NPASS |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | ChEMBL, NPASS |
| TAR_EXP_001676 | ENSG00000165392 | WRN | 7486 | ChEMBL, NPASS |
| TAR_EXP_001728 | ENSG00000176208 | ATAD5 | 79915 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | ChEMBL, NPASS |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001364 | ENSG00000171552 | BCL2L1 | 598 | BindingDB, NPASS |
| TAR_EXP_000276 | ENSG00000272532 | CYP2D6 | 1565 | ChEMBL, NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | ChEMBL, NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | NPASS |
