| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 538.46 |
| Log P | RDKit | 5.13 |
| Topological polar surface area (Å2) | RDKit | 181.8 |
| Number of hydrogen bond acceptors | RDKit | 10 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 30 |
| Number of heavy atoms | RDKit | 40 |
| Number of heteroatoms | RDKit | 10 |
| 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 | 30 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 3 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 4 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 6 |
| Total number of rings | RDKit | 6 |
| 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 | 6 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 3 |
| Lipinski’s rule of 5 filter | RDKit | Failed |
| Number of Ghose filter violations | RDKit | 2 |
| Ghose filter | RDKit | Failed |
| 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 | 0.176561 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Poorly soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.01 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| 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_001306 | ENSG00000196396 | PTPN1 | 5770 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001820 | ENSG00000160200 | CBS | 875 | ChEMBL, NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001834 | ENSG00000176749 | CDK5R1 | 8851 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001151 | ENSG00000170734 | POLH | 5429 | ChEMBL, NPASS |
| TAR_EXP_001031 | ENSG00000112312 | GMNN | 51053 | NPASS |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | NPASS |
| TAR_EXP_000491 | ENSG00000186318 | BACE1 | 23621 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000032 | ENSG00000164885 | CDK5 | 1020 | ChEMBL |
| TAR_EXP_000241 | ENSG00000116761 | CTH | 1491 | NPASS |
