| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 130.2 |
| Log P | RDKit | -1 |
| Topological polar surface area (Å2) | RDKit | 90.42 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 5 |
| Number of heavy atoms | RDKit | 9 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 4 |
| 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 | 1 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Shape complexity | RDKit | 0.8 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 0 |
| 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 | 0 |
| 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 | 3 |
| Ghose filter | RDKit | Failed |
| 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 | 0.25879 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Highly soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.19 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 2 |
| 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_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000263 | ENSG00000140505 | CYP1A2 | 1544 | NPASS |
| TAR_EXP_000503 | ENSG00000161905 | ALOX15 | 246 | NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | NPASS |
| TAR_EXP_001540 | ENSG00000112499 | SLC22A2 | 6582 | ChEMBL, NPASS |
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL, NPASS |
| TAR_EXP_000852 | ENSG00000069535 | MAOB | 4129 | ChEMBL, NPASS |
| TAR_EXP_001539 | ENSG00000146477 | SLC22A3 | 6581 | ChEMBL, NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | NPASS |
| TAR_EXP_001538 | ENSG00000175003 | SLC22A1 | 6580 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
