| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 104.15 |
| Log P | RDKit | 2.33 |
| Topological polar surface area (Å2) | RDKit | 0 |
| Number of hydrogen bond acceptors | RDKit | 0 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 8 |
| Number of heteroatoms | RDKit | 0 |
| 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 | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 1 |
| 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 | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| 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 | 1 |
| 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 | 3 |
| Ghose filter | RDKit | Failed |
| 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 | 0.5126 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.84 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| 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 |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000239938 | EGR1 | 824 |
| ENSP00000241052 | CAT | 726 |
| ENSP00000248935 | GSTT1 | 744 |
| ENSP00000252945 | CYP2E1 | 799 |
| ENSP00000258743 | IL6 | 700 |
| ENSP00000262887 | XRCC1 | 700 |
| ENSP00000295897 | ALB | 803 |
| ENSP00000306512 | IL8 | 700 |
| ENSP00000311469 | GSTM1 | 745 |
| ENSP00000324648 | CYP2B6 | 834 |
| ENSP00000340684 | MAOA | 800 |
| ENSP00000356438 | PTGS2 | 824 |
| ENSP00000381607 | GSTP1 | 726 |
| ENSP00000386284 | ALAD | 700 |
