| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 278.35 |
| Log P | RDKit | 3.6 |
| Topological polar surface area (Å2) | RDKit | 52.6 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Shape complexity | RDKit | 0.5 |
| Number of rotatable bonds | RDKit | 10 |
| 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 | 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 | 0.538282 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | 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 | -4.80 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | No |
| 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_001468 | ENSG00000204842 | ATXN2 | 6311 | NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000559 | ENSG00000185513 | L3MBTL1 | 26013 | NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000645 | ENSG00000113580 | NR3C1 | 2908 | NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | NPASS |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | NPASS |
| TAR_EXP_000798 | ENSG00000055118 | KCNH2 | 3757 | NPASS |
| TAR_EXP_001170 | ENSG00000112033 | PPARD | 5467 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001378 | ENSG00000143365 | RORC | 6097 | NPASS |
| TAR_EXP_001631 | ENSG00000165409 | TSHR | 7253 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | NPASS |
| TAR_EXP_000102 | ENSG00000091428 | RAPGEF4 | 11069 | NPASS |
| TAR_EXP_000247 | ENSG00000164733 | CTSB | 1508 | BindingDB, NPASS |
