| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 167.21 |
| Log P | RDKit | 0.65 |
| 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 | 1 |
| Stereochemical complexity | RDKit | 0.11 |
| 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 | 0.619057 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -7.76 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| 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_000608 | ENSG00000115419 | GLS | 2744 | NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000554 | ENSG00000101347 | SAMHD1 | 25939 | ChEMBL |
| TAR_EXP_000727 | ENSG00000178394 | HTR1A | 3350 | ChEMBL, NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_001170 | ENSG00000112033 | PPARD | 5467 | NPASS |
| TAR_EXP_001271 | ENSG00000132911 | NMUR2 | 56923 | ChEMBL, NPASS |
| TAR_EXP_000759 | ENSG00000169429 | CXCL8 | 3576 | NPASS |
| TAR_EXP_001485 | ENSG00000197299 | BLM | 641 | NPASS |
| TAR_EXP_000798 | ENSG00000055118 | KCNH2 | 3757 | NPASS |
| TAR_EXP_000846 | ENSG00000100299 | ARSA | 410 | NPASS |
| TAR_EXP_000860 | ENSG00000152601 | MBNL1 | 4154 | NPASS |
| TAR_EXP_001133 | ENSG00000011422 | PLAUR | 5329 | ChEMBL |
| TAR_EXP_001378 | ENSG00000143365 | RORC | 6097 | NPASS |
| TAR_EXP_001171 | ENSG00000132170 | PPARG | 5468 | NPASS |
| TAR_EXP_001808 | ENSG00000276582 | ABCB11 | 8647 | NPASS |
| TAR_EXP_001607 | ENSG00000090534 | THPO | 7066 | NPASS |
| TAR_EXP_001547 | ENSG00000275349 | SMN1 | 6606 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
