| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 282.38 |
| Log P | RDKit | 4.11 |
| Topological polar surface area (Å2) | RDKit | 34.14 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 19 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 9 |
| Shape complexity | RDKit | 0.47 |
| Number of rotatable bonds | RDKit | 1 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| 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 | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.72651 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately 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 | -4.56 |
| Number of PAINS structural alerts | SwissADME | 2 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| 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_000881 | ENSG00000087085 | ACHE | 43 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000222 | ENSG00000112062 | MAPK14 | 1432 | ChEMBL |
| TAR_EXP_000065 | ENSG00000198848 | CES1 | 1066 | ChEMBL, NPASS |
| TAR_EXP_001230 | ENSG00000100030 | MAPK1 | 5594 | ChEMBL |
| TAR_EXP_001239 | ENSG00000156711 | MAPK13 | 5603 | ChEMBL |
| TAR_EXP_001231 | ENSG00000102882 | MAPK3 | 5595 | ChEMBL |
| TAR_EXP_001935 | ENSG00000164045 | CDC25A | 993 | ChEMBL, NPASS |
| TAR_EXP_001828 | ENSG00000172831 | CES2 | 8824 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001467 | ENSG00000188130 | MAPK12 | 6300 | ChEMBL |
| TAR_EXP_001236 | ENSG00000185386 | MAPK11 | 5600 | ChEMBL |
| TAR_EXP_001106 | ENSG00000085563 | ABCB1 | 5243 | ChEMBL, NPASS |
| TAR_EXP_001343 | ENSG00000114200 | BCHE | 590 | ChEMBL, NPASS |
