| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 147.18 |
| Log P | RDKit | 1.66 |
| Topological polar surface area (Å2) | RDKit | 36.02 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 11 |
| Number of heteroatoms | RDKit | 2 |
| Number of nitrogen atoms | RDKit | 1 |
| 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 | 1 |
| Shape complexity | RDKit | 0.11 |
| Number of rotatable bonds | RDKit | 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 | 1 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
| 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 | 1 |
| Ghose filter | RDKit | Failed |
| 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 | 0.6319 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.45 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| 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 |
|---|---|---|
| ENSP00000206249 | ESR1 | 840 |
| ENSP00000219070 | MMP2 | 800 |
| ENSP00000221132 | TNFRSF10A | 800 |
| ENSP00000226574 | NFKB1 | 700 |
| ENSP00000227507 | CCND1 | 857 |
| ENSP00000233242 | APOB | 800 |
| ENSP00000234111 | ODC1 | 854 |
| ENSP00000244741 | CDKN1A | 878 |
| ENSP00000258743 | IL6 | 824 |
| ENSP00000265171 | EGF | 800 |
| ENSP00000265734 | CDK6 | 882 |
| ENSP00000266970 | CDK2 | 772 |
| ENSP00000275493 | EGFR | 837 |
| ENSP00000280154 | PDCD4 | 800 |
| ENSP00000311032 | CASP3 | 726 |
| ENSP00000329357 | SP1 | 746 |
| ENSP00000329623 | BCL2 | 824 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000361021 | PTEN | 841 |
| ENSP00000363822 | AR | 948 |
| ENSP00000367207 | MYC | 800 |
| ENSP00000380252 | NFE2L2 | 723 |
| ENSP00000381607 | GSTP1 | 869 |
| ENSP00000384273 | RELA | 700 |
