| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 282.25 |
| Log P | RDKit | 1.99 |
| Topological polar surface area (Å2) | RDKit | 80.67 |
| Number of hydrogen bond acceptors | RDKit | 5 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 16 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 5 |
| 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 | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.06 |
| Number of rotatable bonds | RDKit | 2 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| 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 | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.726884 |
| 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 | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.25 |
| Number of PAINS structural alerts | SwissADME | 1 |
| 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 | Yes |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_000411 | ENSG00000165092 | ALDH1A1 | 216 | ChEMBL, NPASS |
| TAR_EXP_000095 | ENSG00000224143 | EHMT2 | 10919 | ChEMBL, NPASS |
| TAR_EXP_000593 | ENSG00000102393 | GLA | 2717 | NPASS |
| TAR_EXP_000822 | ENSG00000182866 | LCK | 3932 | ChEMBL, NPASS |
| TAR_EXP_001665 | ENSG00000111424 | VDR | 7421 | ChEMBL, NPASS |
| TAR_EXP_000831 | ENSG00000106683 | LIMK1 | 3984 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001366 | ENSG00000117152 | RGS4 | 5999 | NPASS |
| TAR_EXP_001206 | ENSG00000042088 | TDP1 | 55775 | NPASS |
| TAR_EXP_001085 | ENSG00000136960 | ENPP2 | 5168 | ChEMBL, NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | ChEMBL, NPASS |
| TAR_EXP_000832 | ENSG00000182541 | LIMK2 | 3985 | BindingDB, ChEMBL |
| TAR_EXP_001609 | ENSG00000151090 | THRB | 7068 | NPASS |
| TAR_EXP_000572 | ENSG00000108773 | KAT2A | 2648 | NPASS |
