| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 399.97 |
| Log P | RDKit | 5.97 |
| Topological polar surface area (Å2) | RDKit | 37.39 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 23 |
| Number of heavy atoms | RDKit | 28 |
| Number of heteroatoms | RDKit | 5 |
| Number of nitrogen atoms | RDKit | 3 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.04 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 10 |
| Shape complexity | RDKit | 0.43 |
| Number of rotatable bonds | RDKit | 9 |
| 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 | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 1 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.449383 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.46 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000269305 | TP53 | 967 |
| ENSP00000265023 | KNG1 | 833 |
| ENSP00000270202 | AKT1 | 814 |
| ENSP00000280097 | HNMT | 800 |
| ENSP00000322788 | MMP1 | 800 |
| ENSP00000293371 | DCD | 800 |
| ENSP00000312286 | PLA2G1B | 920 |
| ENSP00000333142 | PLA2G6 | 822 |
| ENSP00000352516 | DNMT1 | 800 |
| ENSP00000356436 | PLA2G4A | 880 |
| ENSP00000358983 | NFKB2 | 800 |
| ENSP00000361405 | MMP9 | 800 |
| ENSP00000363512 | ALOX5 | 800 |
| ENSP00000234111 | ODC1 | 800 |
| ENSP00000368752 | PRNP | 920 |
| ENSP00000372088 | RAD51 | 800 |
| ENSP00000402861 | PLCL1 | 800 |
| ENSP00000417378 | ATP6V1F | 704 |
| ENSP00000293288 | BAX | 700 |
