| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 224.35 |
| Log P | RDKit | 2.95 |
| Topological polar surface area (Å2) | RDKit | 41.13 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 13 |
| Number of heavy atoms | RDKit | 16 |
| Number of heteroatoms | RDKit | 3 |
| Number of nitrogen atoms | RDKit | 2 |
| 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 | 12 |
| Shape complexity | RDKit | 0.92 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 2 |
| Number of saturated carbocycles | RDKit | 2 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 2 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
| 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 | 0.743623 |
| 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 | -5.47 |
| 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 | 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_000280 | ENSG00000160868 | CYP3A4 | 1576 | NPASS |
| TAR_EXP_000384 | ENSG00000143819 | EPHX1 | 2052 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000385 | ENSG00000120915 | EPHX2 | 2053 | ChEMBL, NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_001810 | ENSG00000067955 | CBFB | 865 | NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
