| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 167.21 |
| Log P | RDKit | 0.86 |
| Topological polar surface area (Å2) | RDKit | 52.49 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 6 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Shape complexity | RDKit | 0.33 |
| Number of rotatable bonds | RDKit | 3 |
| 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 | 0.585116 |
| 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 | -7.65 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| 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_001631 | ENSG00000165409 | TSHR | 7253 | NPASS |
| TAR_EXP_001366 | ENSG00000117152 | RGS4 | 5999 | NPASS |
| TAR_EXP_001665 | ENSG00000111424 | VDR | 7421 | NPASS |
| TAR_EXP_001607 | ENSG00000090534 | THPO | 7066 | NPASS |
| TAR_EXP_001621 | ENSG00000141510 | TP53 | 7157 | ChEMBL, NPASS |
| TAR_EXP_001230 | ENSG00000100030 | MAPK1 | 5594 | NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | ChEMBL, NPASS |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_000263 | ENSG00000140505 | CYP1A2 | 1544 | NPASS |
| TAR_EXP_000273 | ENSG00000138109 | CYP2C9 | 1559 | NPASS |
| TAR_EXP_000324 | ENSG00000184845 | DRD1 | 1812 | ChEMBL, NPASS |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | ChEMBL, NPASS |
| TAR_EXP_000503 | ENSG00000161905 | ALOX15 | 246 | NPASS |
| TAR_EXP_000687 | ENSG00000100644 | HIF1A | 3091 | ChEMBL, NPASS |
| TAR_EXP_000846 | ENSG00000100299 | ARSA | 410 | NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | NPASS |
| TAR_EXP_000968 | ENSG00000109320 | NFKB1 | 4790 | NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001173 | ENSG00000196199 | MPHOSPH8 | 54737 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL, NPASS |
