| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 222.37 |
| Log P | RDKit | 3.61 |
| Topological polar surface area (Å2) | RDKit | 20.23 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 16 |
| Number of heteroatoms | RDKit | 1 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.33 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 0 |
| Number of sp3 hybridized carbon atoms | RDKit | 15 |
| Shape complexity | RDKit | 1 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 3 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 3 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 3 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 3 |
| 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 | 0.663595 |
| 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 | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.90 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| 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_000968 | ENSG00000109320 | NFKB1 | 4790 | NPASS |
| TAR_EXP_001236 | ENSG00000185386 | MAPK11 | 5600 | ChEMBL |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | NPASS |
| TAR_EXP_000390 | ENSG00000142208 | AKT1 | 207 | ChEMBL, NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000393 | ENSG00000105221 | AKT2 | 208 | ChEMBL, NPASS |
| TAR_EXP_000222 | ENSG00000112062 | MAPK14 | 1432 | ChEMBL |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000002 | ENSG00000117020 | AKT3 | 10000 | ChEMBL, NPASS |
| TAR_EXP_001239 | ENSG00000156711 | MAPK13 | 5603 | ChEMBL |
| TAR_EXP_001467 | ENSG00000188130 | MAPK12 | 6300 | ChEMBL, NPASS |
| TAR_EXP_000720 | ENSG00000106211 | HSPB1 | 3315 | NPASS |
