| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 270.28 |
| Log P | RDKit | 3.88 |
| Topological polar surface area (Å2) | RDKit | 52.58 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| 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 | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Shape complexity | RDKit | 0.19 |
| Number of rotatable bonds | RDKit | 3 |
| 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 | 2 |
| 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 | Bad |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.534977 |
| 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 | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.51 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 2 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| 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_000528 | ENSG00000145864 | GABRB2 | 2561 | ChEMBL |
| TAR_EXP_000533 | ENSG00000113327 | GABRG2 | 2566 | ChEMBL, NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000264 | ENSG00000138061 | CYP1B1 | 1545 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | NPASS |
| TAR_EXP_000521 | ENSG00000022355 | GABRA1 | 2554 | ChEMBL |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | NPASS |
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL, NPASS |
| TAR_EXP_000852 | ENSG00000069535 | MAOB | 4129 | ChEMBL, NPASS |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001300 | ENSG00000160801 | PTH1R | 5745 | NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000491 | ENSG00000186318 | BACE1 | 23621 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000833 | ENSG00000160789 | LMNA | 4000 | NPASS |
| TAR_EXP_000475 | ENSG00000120948 | TARDBP | 23435 | NPASS |
