| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 346.51 |
| Log P | RDKit | 6.5 |
| Topological polar surface area (Å2) | RDKit | 57.53 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 22 |
| Number of heavy atoms | RDKit | 25 |
| Number of heteroatoms | RDKit | 3 |
| 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 | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 13 |
| Shape complexity | RDKit | 0.59 |
| Number of rotatable bonds | RDKit | 14 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 1 |
| 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 | 1 |
| 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 | 1 |
| 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 | 0.298436 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| Solubility class [ESOL] | SwissADME | Poorly soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -2.34 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | Yes |
| 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_000012 | ENSG00000142230 | SAE1 | 10055 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000334 | ENSG00000117298 | ECE1 | 1889 | ChEMBL |
| TAR_EXP_000407 | ENSG00000117525 | F3 | 2152 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000408 | ENSG00000057593 | F7 | 2155 | ChEMBL |
| TAR_EXP_000503 | ENSG00000161905 | ALOX15 | 246 | ChEMBL, NPASS |
| TAR_EXP_000504 | ENSG00000179593 | ALOX15B | 247 | NPASS |
| TAR_EXP_000550 | ENSG00000198964 | SGMS1 | 259230 | ChEMBL, NPASS |
| TAR_EXP_000011 | ENSG00000126261 | UBA2 | 10054 | ChEMBL |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000305 | ENSG00000164023 | SGMS2 | 166929 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | NPASS |
| TAR_EXP_000884 | ENSG00000087245 | MMP2 | 4313 | ChEMBL, NPASS |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001663 | ENSG00000162607 | USP1 | 7398 | ChEMBL, NPASS |
| TAR_EXP_001665 | ENSG00000111424 | VDR | 7421 | NPASS |
| TAR_EXP_000572 | ENSG00000108773 | KAT2A | 2648 | NPASS |
| TAR_EXP_001733 | ENSG00000172732 | MUS81 | 80198 | ChEMBL |
