| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 184.15 |
| Log P | RDKit | 0.59 |
| Topological polar surface area (Å2) | RDKit | 86.99 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 13 |
| Number of heteroatoms | RDKit | 5 |
| 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 | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.12 |
| 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 | 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 | 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 | 0.438871 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| 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 | -6.81 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| 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_000514 | ENSG00000180549 | FUT7 | 2529 | ChEMBL, NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | ChEMBL, NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | ChEMBL, NPASS |
| TAR_EXP_000631 | ENSG00000211778 | TRAV4 | 28689 | BindingDB |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | ChEMBL, NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000166 | ENSG00000163297 | ANTXR2 | 118429 | NPASS |
| TAR_EXP_000576 | ENSG00000127554 | GFER | 2671 | ChEMBL, NPASS |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | NPASS |
| TAR_EXP_000519 | ENSG00000171298 | GAA | 2548 | NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | ChEMBL, NPASS |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | NPASS |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | ChEMBL, NPASS |
| TAR_EXP_000969 | ENSG00000077150 | NFKB2 | 4791 | ChEMBL |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001150 | ENSG00000070501 | POLB | 5423 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001362 | ENSG00000173039 | RELA | 5970 | ChEMBL |
| TAR_EXP_001678 | ENSG00000158125 | XDH | 7498 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | ChEMBL |
