| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 110.11 |
| Log P | RDKit | 1.1 |
| Topological polar surface area (Å2) | RDKit | 40.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 6 |
| Number of heavy atoms | RDKit | 8 |
| 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 | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| 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 | 0.490728 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.35 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000311032 | CASP3 | 727 |
| ENSP00000221403 | DHDH | 911 |
| ENSP00000305742 | LRTOMT | 961 |
| ENSP00000278715 | HMBS | 700 |
| ENSP00000277480 | LCN2 | 896 |
| ENSP00000265462 | PRDX5 | 814 |
| ENSP00000263321 | TYR | 978 |
| ENSP00000263126 | AKR1C4 | 835 |
| ENSP00000262290 | LPO | 811 |
| ENSP00000312286 | PLA2G1B | 794 |
| ENSP00000319622 | SULT1C2 | 700 |
| ENSP00000321988 | SULT1A1 | 700 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000333994 | HBB | 700 |
| ENSP00000338742 | SULT1A2 | 700 |
| ENSP00000343645 | SULT1A3 | 734 |
| ENSP00000351273 | CASP8 | 700 |
| ENSP00000354511 | COMT | 951 |
| ENSP00000358327 | CASP7 | 700 |
| ENSP00000370254 | AKR1C1 | 835 |
| ENSP00000387662 | GCG | 800 |
| ENSP00000225371 | EPX | 705 |
| ENSP00000225275 | MPO | 727 |
