| 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 | 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 | 0.8497 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately 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 | -5.18 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000212015 | SIRT1 | 819 |
| ENSP00000215832 | MAPK1 | 700 |
| ENSP00000258743 | IL6 | 800 |
| ENSP00000263025 | MAPK3 | 700 |
| ENSP00000264657 | STAT3 | 700 |
| ENSP00000270202 | AKT1 | 727 |
| ENSP00000285930 | AKR1B1 | 800 |
| ENSP00000304845 | UGT1A1 | 700 |
| ENSP00000307235 | EIF2AK3 | 700 |
| ENSP00000311032 | CASP3 | 724 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000349577 | PRODH | 815 |
| ENSP00000353483 | MAPK8 | 700 |
| ENSP00000356022 | SOD2 | 700 |
| ENSP00000361405 | MMP9 | 700 |
| ENSP00000361850 | PLAU | 800 |
| ENSP00000371067 | JAK2 | 700 |
| ENSP00000380252 | NFE2L2 | 700 |
| ENSP00000388566 | CASP4 | 700 |
| ENSP00000389338 | MAPK9 | 700 |
| ENSP00000417229 | EIF2A | 700 |
| ENSP00000418532 | UGT1A3 | 700 |
