| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 300.27 |
| Log P | RDKit | 2.59 |
| Topological polar surface area (Å2) | RDKit | 100.13 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 22 |
| Number of heteroatoms | RDKit | 6 |
| 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 | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.06 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| 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 | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.672311 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.56 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001362 | ENSG00000173039 | RELA | 5970 | ChEMBL |
| TAR_EXP_001906 | ENSG00000118777 | ABCG2 | 9429 | ChEMBL |
| TAR_EXP_001737 | ENSG00000145391 | SETD7 | 80854 | NPASS |
| TAR_EXP_001238 | ENSG00000109339 | MAPK10 | 5602 | BindingDB |
| TAR_EXP_000222 | ENSG00000112062 | MAPK14 | 1432 | BindingDB |
| TAR_EXP_000969 | ENSG00000077150 | NFKB2 | 4791 | ChEMBL |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | ChEMBL |
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL, NPASS |
| TAR_EXP_000264 | ENSG00000138061 | CYP1B1 | 1545 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000263 | ENSG00000140505 | CYP1A2 | 1544 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000262 | ENSG00000140465 | CYP1A1 | 1543 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001106 | ENSG00000085563 | ABCB1 | 5243 | ChEMBL, NPASS |
