| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 353.37 |
| Log P | RDKit | 3.5 |
| Topological polar surface area (Å2) | RDKit | 66.88 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 26 |
| Number of heteroatoms | RDKit | 6 |
| 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 | 16 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Shape complexity | RDKit | 0.2 |
| Number of rotatable bonds | RDKit | 6 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0.632032 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.86 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000176 | ENSG00000166192 | SENP8 | 123228 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_001177 | ENSG00000172531 | PPP1CA | 5499 | BindingDB, NPASS |
| TAR_EXP_001188 | ENSG00000011485 | PPP5C | 5536 | BindingDB, NPASS |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | ChEMBL, NPASS |
| TAR_EXP_000696 | ENSG00000120868 | APAF1 | 317 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001293 | ENSG00000138468 | SENP7 | 57337 | ChEMBL, NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001468 | ENSG00000204842 | ATXN2 | 6311 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | ChEMBL, NPASS |
| TAR_EXP_001767 | ENSG00000132906 | CASP9 | 842 | BindingDB |
| TAR_EXP_001674 | ENSG00000109685 | NSD2 | 7468 | ChEMBL, NPASS |
| TAR_EXP_001757 | ENSG00000164305 | CASP3 | 836 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001728 | ENSG00000176208 | ATAD5 | 79915 | NPASS |
| TAR_EXP_000614 | ENSG00000087460 | GNAS | 2778 | NPASS |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | NPASS |
| TAR_EXP_000561 | ENSG00000112701 | SENP6 | 26054 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001151 | ENSG00000170734 | POLH | 5429 | NPASS |
