| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 170.12 |
| Log P | RDKit | 0.5 |
| Topological polar surface area (Å2) | RDKit | 97.99 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 7 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 5 |
| 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 | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | SwissADME | 1 |
| 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 | 2 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Good |
| Pfizer’s 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Good |
| Number of Leadlikeness violations | SwissADME | 1 |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.46 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.56 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.84 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| 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 |
|---|---|---|
| ENSP00000219070 | MMP2 | 951 |
| ENSP00000223095 | SERPINE1 | 800 |
| ENSP00000225275 | MPO | 700 |
| ENSP00000233242 | APOB | 727 |
| ENSP00000263321 | TYR | 878 |
| ENSP00000265724 | ABCB1 | 824 |
| ENSP00000270202 | AKT1 | 742 |
| ENSP00000272233 | RHOB | 700 |
| ENSP00000278616 | ATM | 824 |
| ENSP00000307235 | EIF2AK3 | 800 |
| ENSP00000311032 | CASP3 | 745 |
| ENSP00000320401 | UGT2B17 | 816 |
| ENSP00000321988 | SULT1A1 | 743 |
| ENSP00000358327 | CASP7 | 700 |
| ENSP00000359424 | CHUK | 700 |
| ENSP00000360266 | JUN | 823 |
| ENSP00000361405 | MMP9 | 736 |
| ENSP00000368632 | GATA3 | 800 |
| ENSP00000408695 | PRKCA | 700 |
