| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 340.28 |
| Log P | RDKit | -1.32 |
| Topological polar surface area (Å2) | RDKit | 149.82 |
| Number of hydrogen bond acceptors | RDKit | 9 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 24 |
| Number of heteroatoms | RDKit | 9 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.33 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Shape complexity | RDKit | 0.4 |
| Number of rotatable bonds | RDKit | 3 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| 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 | 1 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Bad |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.428515 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.81 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| 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_000876 | ENSG00000276701 | MIF | 4282 | BindingDB, ChEMBL |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
| TAR_EXP_001764 | ENSG00000165806 | CASP7 | 840 | NPASS |
| TAR_EXP_001753 | ENSG00000137752 | CASP1 | 834 | NPASS |
| TAR_EXP_001299 | ENSG00000073756 | PTGS2 | 5743 | ChEMBL, NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_000880 | ENSG00000118058 | KMT2A | 4297 | NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
| TAR_EXP_001024 | ENSG00000128519 | TAS2R16 | 50833 | ChEMBL, NPASS |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL, NPASS |
| TAR_EXP_000593 | ENSG00000102393 | GLA | 2717 | NPASS |
| TAR_EXP_000567 | ENSG00000177628 | GBA1 | 2629 | NPASS |
| TAR_EXP_000504 | ENSG00000179593 | ALOX15B | 247 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
