| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 256.26 |
| Log P | RDKit | 2.8 |
| Topological polar surface area (Å2) | RDKit | 66.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 19 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.07 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Shape complexity | RDKit | 0.13 |
| 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 | 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 | 0.82291 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.23 |
| 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 | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | Yes |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000397 | ENSG00000140009 | ESR2 | 2100 | ChEMBL |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | ChEMBL, NPASS |
| TAR_EXP_000883 | ENSG00000196611 | MMP1 | 4312 | ChEMBL |
| TAR_EXP_000395 | ENSG00000091831 | ESR1 | 2099 | ChEMBL |
| TAR_EXP_000884 | ENSG00000087245 | MMP2 | 4313 | ChEMBL |
| TAR_EXP_000885 | ENSG00000149968 | MMP3 | 4314 | ChEMBL |
| TAR_EXP_000285 | ENSG00000137869 | CYP19A1 | 1588 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000886 | ENSG00000137673 | MMP7 | 4316 | ChEMBL |
| TAR_EXP_000888 | ENSG00000100985 | MMP9 | 4318 | ChEMBL, NPASS |
| TAR_EXP_000891 | ENSG00000137745 | MMP13 | 4322 | ChEMBL |
| TAR_EXP_000786 | ENSG00000177606 | JUN | 3725 | ChEMBL, NPASS |
| TAR_EXP_001273 | ENSG00000100804 | PSMB5 | 5693 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001647 | ENSG00000077498 | TYR | 7299 | ChEMBL, NPASS |
| TAR_EXP_001362 | ENSG00000173039 | RELA | 5970 | ChEMBL, NPASS |
| TAR_EXP_001680 | ENSG00000176105 | YES1 | 7525 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000264 | ENSG00000138061 | CYP1B1 | 1545 | ChEMBL, NPASS |
| TAR_EXP_001306 | ENSG00000196396 | PTPN1 | 5770 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000262 | ENSG00000140465 | CYP1A1 | 1543 | ChEMBL, NPASS |
