| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 282.3 |
| Log P | RDKit | 3.48 |
| Topological polar surface area (Å2) | RDKit | 48.67 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 17 |
| Number of heavy atoms | RDKit | 21 |
| 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 | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Shape complexity | RDKit | 0.12 |
| 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 | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0.737634 |
| 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 | -5.45 |
| 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 | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000511 | ENSG00000136931 | NR5A1 | 2516 | BindingDB |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | NPASS |
| TAR_EXP_000843 | ENSG00000284190 | MIR21 | 406991 | ChEMBL |
| TAR_EXP_000475 | ENSG00000120948 | TARDBP | 23435 | ChEMBL, NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000336 | ENSG00000169297 | NR0B1 | 190 | BindingDB, NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | NPASS |
| TAR_EXP_000983 | ENSG00000141458 | NPC1 | 4864 | NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001080 | ENSG00000152256 | PDK1 | 5163 | ChEMBL, NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | ChEMBL, NPASS |
| TAR_EXP_001300 | ENSG00000160801 | PTH1R | 5745 | NPASS |
| TAR_EXP_001557 | ENSG00000012048 | BRCA1 | 672 | ChEMBL, NPASS |
| TAR_EXP_001728 | ENSG00000176208 | ATAD5 | 79915 | ChEMBL, NPASS |
| TAR_EXP_001900 | ENSG00000123595 | RAB9A | 9367 | NPASS |
| TAR_EXP_001906 | ENSG00000118777 | ABCG2 | 9429 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
