| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 263.34 |
| Log P | RDKit | 4.81 |
| Topological polar surface area (Å2) | RDKit | 25.02 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 18 |
| Number of heavy atoms | RDKit | 20 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 14 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Shape complexity | RDKit | 0.22 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| 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 | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.618049 |
| 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 | -4.59 |
| 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 | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001621 | ENSG00000141510 | TP53 | 7157 | NPASS |
| TAR_EXP_001300 | ENSG00000160801 | PTH1R | 5745 | NPASS |
| TAR_EXP_001677 | ENSG00000100219 | XBP1 | 7494 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_000475 | ENSG00000120948 | TARDBP | 23435 | ChEMBL, NPASS |
| TAR_EXP_000845 | ENSG00000166949 | SMAD3 | 4088 | NPASS |
| TAR_EXP_000843 | ENSG00000284190 | MIR21 | 406991 | ChEMBL |
| TAR_EXP_000674 | ENSG00000123636 | BAZ2B | 29994 | NPASS |
| TAR_EXP_001728 | ENSG00000176208 | ATAD5 | 79915 | NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000983 | ENSG00000141458 | NPC1 | 4864 | ChEMBL, NPASS |
| TAR_EXP_001900 | ENSG00000123595 | RAB9A | 9367 | ChEMBL, NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_001923 | ENSG00000066135 | KDM4A | 9682 | NPASS |
| TAR_EXP_001125 | ENSG00000127445 | PIN1 | 5300 | NPASS |
| TAR_EXP_000392 | ENSG00000157554 | ERG | 2078 | NPASS |
| TAR_EXP_001150 | ENSG00000070501 | POLB | 5423 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
