| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 278.35 |
| Log P | RDKit | 3.76 |
| Topological polar surface area (Å2) | RDKit | 63.6 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.06 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Shape complexity | RDKit | 0.5 |
| 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 | 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 | 0.7353 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.16 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| 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 |
|---|---|---|
| ENSP00000219070 | MMP2 | 700 |
| ENSP00000221496 | AMH | 841 |
| ENSP00000231454 | IL5 | 786 |
| ENSP00000244741 | CDKN1A | 700 |
| ENSP00000253727 | NR1H2 | 786 |
| ENSP00000260433 | CYP19A1 | 845 |
| ENSP00000260682 | CYP2C9 | 700 |
| ENSP00000262735 | PPARA | 961 |
| ENSP00000263341 | IL1B | 800 |
| ENSP00000269305 | TP53 | 725 |
| ENSP00000276449 | STAR | 841 |
| ENSP00000283916 | TMPRSS11D | 786 |
| ENSP00000287820 | PPARG | 948 |
| ENSP00000311032 | CASP3 | 700 |
| ENSP00000316786 | HSD11B2 | 938 |
| ENSP00000319814 | PCK1 | 800 |
| ENSP00000321724 | INSL3 | 835 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000337915 | CYP3A4 | 700 |
| ENSP00000358327 | CASP7 | 700 |
| ENSP00000360372 | CYP2C19 | 700 |
| ENSP00000360687 | PTGDS | 786 |
| ENSP00000364252 | PLA2G2A | 786 |
| ENSP00000366604 | SF1 | 786 |
| ENSP00000387946 | NR1H3 | 812 |
