| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 164.2 |
| Log P | RDKit | 2.13 |
| Topological polar surface area (Å2) | RDKit | 29.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Shape complexity | RDKit | 0.2 |
| Number of rotatable bonds | RDKit | 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 |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.6933 |
| 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 | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.69 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| 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 | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000225245 | CCL3 | 700 |
| ENSP00000252321 | KCNA5 | 700 |
| ENSP00000260630 | CYP1B1 | 700 |
| ENSP00000262209 | TRPA1 | 873 |
| ENSP00000283916 | TMPRSS11D | 786 |
| ENSP00000304845 | UGT1A1 | 722 |
| ENSP00000311032 | CASP3 | 722 |
| ENSP00000319788 | NQO1 | 700 |
| ENSP00000320401 | UGT2B17 | 804 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000334198 | CACNA1H | 800 |
| ENSP00000336752 | FIP1L1 | 765 |
| ENSP00000340684 | MAOA | 800 |
| ENSP00000341045 | UGT2B15 | 737 |
| ENSP00000343838 | UGT1A10 | 700 |
| ENSP00000346768 | UGT1A9 | 700 |
| ENSP00000352011 | CACNA1G | 874 |
| ENSP00000353820 | CYP2D6 | 700 |
| ENSP00000362525 | UGT1A7 | 700 |
| ENSP00000362549 | UGT1A8 | 700 |
| ENSP00000363512 | ALOX5 | 800 |
| ENSP00000369050 | CYP1A1 | 700 |
| ENSP00000382659 | TRPV1 | 867 |
| ENSP00000459962 | 876 |
