| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 352.41 |
| Log P | RDKit | 3.38 |
| Topological polar surface area (Å2) | RDKit | 40.8 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 26 |
| Number of heteroatoms | RDKit | 5 |
| Number of nitrogen atoms | RDKit | 1 |
| 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 | 6 |
| Shape complexity | RDKit | 0.29 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| 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 | 0.675155 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.79 |
| 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 | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | Yes |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000450 | ENSG00000004487 | KDM1A | 23028 | BindingDB, ChEMBL |
| TAR_EXP_000369 | ENSG00000100393 | EP300 | 2033 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | NPASS |
| TAR_EXP_001343 | ENSG00000114200 | BCHE | 590 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001306 | ENSG00000196396 | PTPN1 | 5770 | NPASS |
| TAR_EXP_000687 | ENSG00000100644 | HIF1A | 3091 | NPASS |
| TAR_EXP_001191 | ENSG00000085377 | PREP | 5550 | NPASS |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | BindingDB |
| TAR_EXP_000276 | ENSG00000272532 | CYP2D6 | 1565 | NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
