| 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 | 2 |
| Lipinski’s rule of 5 | RDKit | Failed |
| Number of Ghose rule violations | RDKit | 4 |
| Ghose rule | RDKit | Failed |
| Veber rule | RDKit | Bad |
| Egan rule | RDKit | Bad |
| GSK 4/400 rule | RDKit | Bad |
| Pfizer 3/75 rule | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.03 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Insoluble |
| Solubility class [Silicos-IT] | SwissADME | Insoluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | 6.15 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000228027 | DGAT2 | 815 |
| ENSP00000244289 | LIPE | 707 |
| ENSP00000246554 | COX6B1 | 794 |
| ENSP00000247655 | COX7C | 794 |
| ENSP00000253452 | COX4I1 | 794 |
| ENSP00000258424 | COX5B | 794 |
| ENSP00000265276 | GPAM | 785 |
| ENSP00000287490 | COX6A2 | 794 |
| ENSP00000292907 | COX7A1 | 794 |
| ENSP00000297564 | COX6C | 794 |
| ENSP00000300055 | PLIN1 | 856 |
| ENSP00000301286 | PLIN4 | 718 |
| ENSP00000309757 | LPL | 952 |
| ENSP00000317780 | COX5A | 794 |
| ENSP00000320672 | COX6B2 | 704 |
| ENSP00000332258 | DGAT1 | 734 |
| ENSP00000337701 | PNPLA2 | 705 |
| ENSP00000354499 | MT-CO1 | 794 |
| ENSP00000354876 | MT-CO2 | 794 |
| ENSP00000354982 | MT-CO3 | 794 |
| ENSP00000365243 | COX4I2 | 701 |
| ENSP00000417656 | COX7B | 741 |
