| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 240.21 |
| Log P | RDKit | 1.87 |
| Topological polar surface area (Å2) | RDKit | 74.6 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 14 |
| Number of heavy atoms | RDKit | 18 |
| 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 | 14 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| 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 | 0.588111 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Moderately 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 | -5.17 |
| Number of PAINS structural alerts | SwissADME | 1 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
| TAR_EXP_000397 | ENSG00000140009 | ESR2 | 2100 | ChEMBL |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | NPASS |
| TAR_EXP_001620 | ENSG00000077097 | TOP2B | 7155 | NPASS |
| TAR_EXP_000227 | ENSG00000141551 | CSNK1D | 1453 | ChEMBL, NPASS |
| TAR_EXP_001810 | ENSG00000067955 | CBFB | 865 | NPASS |
| TAR_EXP_001665 | ENSG00000111424 | VDR | 7421 | ChEMBL, NPASS |
| TAR_EXP_001659 | ENSG00000277132 | UGT2B15 | 7366 | ChEMBL, NPASS |
| TAR_EXP_001636 | ENSG00000118271 | TTR | 7276 | ChEMBL |
| TAR_EXP_001619 | ENSG00000131747 | TOP2A | 7153 | BindingDB |
| TAR_EXP_001170 | ENSG00000112033 | PPARD | 5467 | NPASS |
| TAR_EXP_001168 | ENSG00000241635 | UGT1A1 | 54658 | ChEMBL, NPASS |
| TAR_EXP_001167 | ENSG00000244474 | UGT1A4 | 54657 | ChEMBL, NPASS |
| TAR_EXP_001165 | ENSG00000241119 | UGT1A9 | 54600 | ChEMBL, NPASS |
| TAR_EXP_001163 | ENSG00000167165 | UGT1A6 | 54578 | ChEMBL, NPASS |
| TAR_EXP_001144 | ENSG00000169118 | CSNK1G1 | 53944 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000226 | ENSG00000113712 | CSNK1A1 | 1452 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000395 | ENSG00000091831 | ESR1 | 2099 | ChEMBL, NPASS |
