| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 194.19 |
| Log P | RDKit | 1.5 |
| Topological polar surface area (Å2) | RDKit | 66.76 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 14 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 1 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.1 |
| Shape complexity | RDKit | 0.1 |
| Number of rotatable bonds | SwissADME | 3 |
| 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 | 0.72 |
| 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 | -6.41 |
| 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 |
|---|---|---|
| ENSP00000215832 | MAPK1 | 700 |
| ENSP00000220764 | DECR1 | 825 |
| ENSP00000263025 | MAPK3 | 700 |
| ENSP00000263321 | TYR | 784 |
| ENSP00000267163 | RB1 | 700 |
| ENSP00000270776 | PGD | 700 |
| ENSP00000307786 | CYCS | 819 |
| ENSP00000342007 | CYP1A2 | 700 |
| ENSP00000343838 | UGT1A10 | 700 |
| ENSP00000362525 | UGT1A7 | 700 |
| ENSP00000362549 | UGT1A8 | 700 |
| ENSP00000369050 | CYP1A1 | 700 |
| ENSP00000377192 | G6PD | 728 |
| ENSP00000396308 | DHFR | 700 |
| ENSP00000418532 | UGT1A3 | 700 |
| ENSP00000420174 | ERVFRD-1 | 809 |
