| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 228.25 |
| Log P | RDKit | 2.82 |
| Topological polar surface area (Å2) | RDKit | 39.44 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 14 |
| Number of heavy atoms | RDKit | 17 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.07 |
| 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 | 0.810465 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -5.74 |
| 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 | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001364 | ENSG00000171552 | BCL2L1 | 598 | ChEMBL, NPASS |
| TAR_EXP_001170 | ENSG00000112033 | PPARD | 5467 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
| TAR_EXP_000864 | ENSG00000143384 | MCL1 | 4170 | ChEMBL, NPASS |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_000350 | ENSG00000106546 | AHR | 196 | ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_001314 | ENSG00000030110 | BAK1 | 578 | ChEMBL, NPASS |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | ChEMBL, NPASS |
| TAR_EXP_001378 | ENSG00000143365 | RORC | 6097 | NPASS |
| TAR_EXP_001461 | ENSG00000186350 | RXRA | 6256 | NPASS |
| TAR_EXP_001477 | ENSG00000015475 | BID | 637 | ChEMBL, NPASS |
| TAR_EXP_001547 | ENSG00000275349 | SMN1 | 6606 | ChEMBL, NPASS |
| TAR_EXP_001621 | ENSG00000141510 | TP53 | 7157 | NPASS |
| TAR_EXP_001822 | ENSG00000120889 | TNFRSF10B | 8795 | ChEMBL, NPASS |
| TAR_EXP_001942 | ENSG00000012504 | NR1H4 | 9971 | NPASS |
