| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 254.41 |
| Log P | RDKit | 5.33 |
| Topological polar surface area (Å2) | RDKit | 37.3 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 18 |
| Number of heteroatoms | RDKit | 2 |
| 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 | 3 |
| Number of sp3 hybridized carbon atoms | RDKit | 13 |
| Shape complexity | RDKit | 0.81 |
| Number of rotatable bonds | RDKit | 13 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 0 |
| 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 | 0 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 0 |
| Ghose filter | RDKit | Passed |
| Veber filter | RDKit | Bad |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.356164 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| 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 | -2.88 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | Yes |
| 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_001263 | ENSG00000143106 | PSMA5 | 5686 | ChEMBL, NPASS |
| TAR_EXP_000174 | ENSG00000222028 | PSMB11 | 122706 | ChEMBL, NPASS |
| TAR_EXP_000223 | ENSG00000154611 | PSMA8 | 143471 | ChEMBL, NPASS |
| TAR_EXP_001259 | ENSG00000129084 | PSMA1 | 5682 | ChEMBL, NPASS |
| TAR_EXP_001260 | ENSG00000106588 | PSMA2 | 5683 | ChEMBL, NPASS |
| TAR_EXP_001261 | ENSG00000100567 | PSMA3 | 5684 | ChEMBL, NPASS |
| TAR_EXP_001262 | ENSG00000041357 | PSMA4 | 5685 | ChEMBL, NPASS |
| TAR_EXP_001264 | ENSG00000100902 | PSMA6 | 5687 | ChEMBL, NPASS |
| TAR_EXP_001276 | ENSG00000235715 | PSMB8 | 5696 | ChEMBL, NPASS |
| TAR_EXP_001266 | ENSG00000008018 | PSMB1 | 5689 | ChEMBL, NPASS |
| TAR_EXP_001267 | ENSG00000126067 | PSMB2 | 5690 | ChEMBL, NPASS |
| TAR_EXP_001269 | ENSG00000277791 | PSMB3 | 5691 | ChEMBL, NPASS |
| TAR_EXP_001270 | ENSG00000159377 | PSMB4 | 5692 | ChEMBL, NPASS |
| TAR_EXP_001273 | ENSG00000100804 | PSMB5 | 5693 | ChEMBL, NPASS |
| TAR_EXP_001274 | ENSG00000142507 | PSMB6 | 5694 | ChEMBL, NPASS |
| TAR_EXP_001275 | ENSG00000136930 | PSMB7 | 5695 | ChEMBL, NPASS |
| TAR_EXP_001278 | ENSG00000205220 | PSMB10 | 5699 | ChEMBL, NPASS |
| TAR_EXP_001265 | ENSG00000101182 | PSMA7 | 5688 | ChEMBL, NPASS |
| TAR_EXP_001277 | ENSG00000239836 | PSMB9 | 5698 | ChEMBL, NPASS |
