| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 164.16 |
| Log P | RDKit | 1.49 |
| Topological polar surface area (Å2) | RDKit | 57.53 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | SwissADME | 2 |
| 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 | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Good |
| Egan filter | RDKit | Good |
| Pfizer’s 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Good |
| Number of Leadlikeness violations | SwissADME | 1 |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.65 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| 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 | -6.26 |
| Number of PAINS structural alerts | SwissADME | 0 |
| 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 | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000225275 | MPO | 705 |
| ENSP00000225371 | EPX | 705 |
| ENSP00000261208 | HAL | 781 |
| ENSP00000262290 | LPO | 794 |
| ENSP00000263321 | TYR | 872 |
| ENSP00000311572 | PTGR1 | 932 |
| ENSP00000318820 | TPO | 702 |
| ENSP00000321988 | SULT1A1 | 700 |
| ENSP00000342007 | CYP1A2 | 728 |
| ENSP00000369050 | CYP1A1 | 728 |
