| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 298.25 |
| Log P | RDKit | 2.6 |
| Topological polar surface area (Å2) | RDKit | 89.13 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 22 |
| Number of heteroatoms | RDKit | 6 |
| 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 | 1 |
| Shape complexity | RDKit | 0.06 |
| Number of rotatable bonds | RDKit | 1 |
| 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 | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.717517 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.11 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| 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_001168 | ENSG00000241635 | UGT1A1 | 54658 | ChEMBL, NPASS |
| TAR_EXP_001165 | ENSG00000241119 | UGT1A9 | 54600 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001162 | ENSG00000244122 | UGT1A7 | 54577 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001161 | ENSG00000242366 | UGT1A8 | 54576 | ChEMBL, NPASS |
| TAR_EXP_001160 | ENSG00000242515 | UGT1A10 | 54575 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001105 | ENSG00000082175 | PGR | 5241 | ChEMBL, NPASS |
| TAR_EXP_000645 | ENSG00000113580 | NR3C1 | 2908 | ChEMBL |
| TAR_EXP_000395 | ENSG00000091831 | ESR1 | 2099 | ChEMBL |
| TAR_EXP_001659 | ENSG00000277132 | UGT2B15 | 7366 | ChEMBL |
