| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 204.18 |
| Log P | RDKit | 1.42 |
| Topological polar surface area (Å2) | RDKit | 74.6 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 11 |
| Number of heavy atoms | RDKit | 15 |
| 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 | 10 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.09 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
| 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 | 0.626555 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.97 |
| Number of PAINS structural alerts | SwissADME | 2 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | ChEMBL |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | ChEMBL |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | ChEMBL |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | ChEMBL |
| TAR_EXP_001485 | ENSG00000197299 | BLM | 641 | ChEMBL |
| TAR_EXP_001361 | ENSG00000140379 | BCL2A1 | 597 | BindingDB |
| TAR_EXP_000572 | ENSG00000108773 | KAT2A | 2648 | ChEMBL |
| TAR_EXP_000356 | ENSG00000114867 | EIF4G1 | 1981 | BindingDB |
| TAR_EXP_000662 | ENSG00000134184 | GSTM1 | 2944 | BindingDB |
| TAR_EXP_001360 | ENSG00000004700 | RECQL | 5965 | ChEMBL |
| TAR_EXP_001150 | ENSG00000070501 | POLB | 5423 | ChEMBL |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | ChEMBL |
| TAR_EXP_001609 | ENSG00000151090 | THRB | 7068 | ChEMBL |
| TAR_EXP_001644 | ENSG00000198431 | TXNRD1 | 7296 | ChEMBL |
