| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 0 |
| Log P | RDKit | 0 |
| Topological polar surface area (Å2) | RDKit | |
| Number of hydrogen bond acceptors | RDKit | |
| Number of hydrogen bond donors | RDKit | |
| Number of carbon atoms | RDKit | |
| Number of heavy atoms | RDKit | |
| Number of heteroatoms | RDKit | |
| Number of nitrogen atoms | RDKit | |
| Number of sulfur atoms | RDKit | |
| Number of chiral carbon atoms | RDKit | |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | |
| Number of sp2 hybridized carbon atoms | RDKit | |
| Number of sp3 hybridized carbon atoms | RDKit | |
| Shape complexity | RDKit | |
| Number of rotatable bonds | RDKit | |
| Number of aliphatic carbocycles | RDKit | |
| Number of aliphatic heterocycles | RDKit | |
| Number of aliphatic rings | RDKit | |
| Number of aromatic carbocycles | RDKit | |
| Number of aromatic heterocycles | RDKit | |
| Number of aromatic rings | RDKit | |
| Total number of rings | RDKit | |
| Number of saturated carbocycles | RDKit | |
| Number of saturated heterocycles | RDKit | |
| Number of saturated rings | RDKit | |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit |
| 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 | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Bad |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.3708 |
| 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 | -7.4 |
| Number of PAINS structural alerts | SwissADME | 1.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| 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 |
|---|---|---|
| ENSP00000212015 | SIRT1 | 943 |
| ENSP00000228945 | ARHGDIB | 700 |
| ENSP00000260630 | CYP1B1 | 849 |
| ENSP00000260682 | CYP2C9 | 800 |
| ENSP00000261693 | SCARB1 | 800 |
| ENSP00000264896 | SCARB2 | 800 |
| ENSP00000270202 | AKT1 | 825 |
| ENSP00000308165 | CD36 | 800 |
| ENSP00000311032 | CASP3 | 733 |
| ENSP00000323568 | SLC2A2 | 844 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000337915 | CYP3A4 | 800 |
| ENSP00000346671 | FYN | 800 |
| ENSP00000352121 | PIK3CG | 928 |
| ENSP00000352516 | DNMT1 | 700 |
| ENSP00000355759 | PARP1 | 700 |
| ENSP00000359478 | ABCC2 | 700 |
| ENSP00000362608 | PIM1 | 800 |
| ENSP00000363512 | ALOX5 | 809 |
| ENSP00000368104 | BMP2 | 800 |
| ENSP00000369050 | CYP1A1 | 768 |
| ENSP00000382342 | ABCC1 | 763 |
| ENSP00000384408 | PARG | 700 |
| ENSP00000397582 | AMY2A | 800 |
| ENSP00000411532 | TOP2A | 802 |
| ENSP00000416293 | SLC2A1 | 700 |
