| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 304.47 |
| Log P | RDKit | 5.6 |
| Topological polar surface area (Å2) | RDKit | 37.3 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 22 |
| Number of heteroatoms | RDKit | 2 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 4 |
| Stereochemical complexity | RDKit | 0.2 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 5 |
| Number of sp3 hybridized carbon atoms | RDKit | 15 |
| Shape complexity | RDKit | 0.75 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 2 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| 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 | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.542226 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| 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 | -3.77 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 2 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000706 | ENSG00000291796 | APEX1 | 328 | NPASS |
| TAR_EXP_000102 | ENSG00000091428 | RAPGEF4 | 11069 | ChEMBL, NPASS |
| TAR_EXP_000845 | ENSG00000166949 | SMAD3 | 4088 | NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001139 | ENSG00000166851 | PLK1 | 5347 | NPASS |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | NPASS |
| TAR_EXP_000083 | ENSG00000135346 | CGA | 1081 | NPASS |
| TAR_EXP_001677 | ENSG00000100219 | XBP1 | 7494 | BindingDB, NPASS |
| TAR_EXP_001676 | ENSG00000165392 | WRN | 7486 | NPASS |
| TAR_EXP_000053 | ENSG00000079337 | RAPGEF3 | 10411 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_001151 | ENSG00000170734 | POLH | 5429 | NPASS |
