| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 196.21 |
| Log P | RDKit | 2.95 |
| Topological polar surface area (Å2) | RDKit | 30.21 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 13 |
| Number of heavy atoms | RDKit | 15 |
| 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 | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| 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 | 0.517277 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | 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 | -5.09 |
| 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 | 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_000280 | ENSG00000160868 | CYP3A4 | 1576 | ChEMBL, NPASS |
| TAR_EXP_000061 | ENSG00000134538 | SLCO1B1 | 10599 | ChEMBL, NPASS |
| TAR_EXP_000004 | ENSG00000094631 | HDAC6 | 10013 | ChEMBL |
| TAR_EXP_001764 | ENSG00000165806 | CASP7 | 840 | NPASS |
| TAR_EXP_001753 | ENSG00000137752 | CASP1 | 834 | NPASS |
| TAR_EXP_001647 | ENSG00000077498 | TYR | 7299 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001547 | ENSG00000275349 | SMN1 | 6606 | NPASS |
| TAR_EXP_001100 | ENSG00000171314 | PGAM1 | 5223 | ChEMBL, NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | NPASS |
| TAR_EXP_000852 | ENSG00000069535 | MAOB | 4129 | ChEMBL |
| TAR_EXP_000851 | ENSG00000189221 | MAOA | 4128 | ChEMBL, NPASS |
| TAR_EXP_000819 | ENSG00000235268 | KDM4E | 390245 | NPASS |
| TAR_EXP_000773 | ENSG00000169083 | AR | 367 | NPASS |
| TAR_EXP_000701 | ENSG00000164120 | HPGD | 3248 | NPASS |
| TAR_EXP_000676 | ENSG00000072506 | HSD17B10 | 3028 | ChEMBL, NPASS |
| TAR_EXP_000616 | ENSG00000111700 | SLCO1B3 | 28234 | ChEMBL, NPASS |
| TAR_EXP_000593 | ENSG00000102393 | GLA | 2717 | NPASS |
| TAR_EXP_000567 | ENSG00000177628 | GBA1 | 2629 | NPASS |
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | NPASS |
