| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 372.37 |
| Log P | RDKit | 3.5 |
| Topological polar surface area (Å2) | RDKit | 76.36 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 27 |
| Number of heteroatoms | RDKit | 7 |
| 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 | 5 |
| Shape complexity | RDKit | 0.25 |
| Number of rotatable bonds | RDKit | 6 |
| 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 | 0.655289 |
| 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 | -6.09 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| 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_000262 | ENSG00000140465 | CYP1A1 | 1543 | ChEMBL, NPASS |
| TAR_EXP_000883 | ENSG00000196611 | MMP1 | 4312 | ChEMBL |
| TAR_EXP_000884 | ENSG00000087245 | MMP2 | 4313 | ChEMBL |
| TAR_EXP_001906 | ENSG00000118777 | ABCG2 | 9429 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000885 | ENSG00000149968 | MMP3 | 4314 | ChEMBL |
| TAR_EXP_000886 | ENSG00000137673 | MMP7 | 4316 | ChEMBL |
| TAR_EXP_000891 | ENSG00000137745 | MMP13 | 4322 | ChEMBL |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001106 | ENSG00000085563 | ABCB1 | 5243 | ChEMBL, NPASS |
| TAR_EXP_001151 | ENSG00000170734 | POLH | 5429 | BindingDB, ChEMBL |
| TAR_EXP_000572 | ENSG00000108773 | KAT2A | 2648 | NPASS |
| TAR_EXP_000873 | ENSG00000133895 | MEN1 | 4221 | ChEMBL |
| TAR_EXP_001885 | ENSG00000178999 | AURKB | 9212 | BindingDB |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | ChEMBL, NPASS |
