| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 203.2 |
| Log P | RDKit | 1.36 |
| Topological polar surface area (Å2) | RDKit | 70.16 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 11 |
| Number of heavy atoms | RDKit | 15 |
| Number of heteroatoms | RDKit | 4 |
| 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 | 10 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.09 |
| 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 | 1 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
| 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 | 0.739798 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.62 |
| Number of PAINS structural alerts | SwissADME | 0 |
| 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_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | ChEMBL, NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000614 | ENSG00000087460 | GNAS | 2778 | NPASS |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | NPASS |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | NPASS |
| TAR_EXP_000017 | ENSG00000169371 | SNUPN | 10073 | NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | NPASS |
| TAR_EXP_000814 | ENSG00000108424 | KPNB1 | 3837 | NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | ChEMBL, NPASS |
| TAR_EXP_001830 | ENSG00000286112 | KYAT1 | 883 | ChEMBL |
| TAR_EXP_000097 | ENSG00000108468 | CBX1 | 10951 | NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_001344 | ENSG00000132341 | RAN | 5901 | NPASS |
| TAR_EXP_001547 | ENSG00000275349 | SMN1 | 6606 | NPASS |
