| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 276.38 |
| Log P | RDKit | 4.04 |
| Topological polar surface area (Å2) | RDKit | 46.53 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 17 |
| Number of heavy atoms | RDKit | 20 |
| 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 | 8 |
| Shape complexity | RDKit | 0.47 |
| Number of rotatable bonds | RDKit | 9 |
| 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 | 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 | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.546701 |
| 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 | -5.15 |
| 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 | No |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| IMPPAT target identifier | Gene identifier | HGNC symbol | Entrez Gene identifier | Source |
|---|---|---|---|---|
| TAR_EXP_001343 | ENSG00000114200 | BCHE | 590 | ChEMBL, NPASS |
| TAR_EXP_000881 | ENSG00000087085 | ACHE | 43 | ChEMBL, NPASS |
| TAR_EXP_000853 | ENSG00000276155 | MAPT | 4137 | ChEMBL, NPASS |
| TAR_EXP_000838 | ENSG00000111144 | LTA4H | 4048 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000752 | ENSG00000142192 | APP | 351 | ChEMBL, NPASS |
| TAR_EXP_000727 | ENSG00000178394 | HTR1A | 3350 | ChEMBL, NPASS |
| TAR_EXP_000500 | ENSG00000275565 | ALOX5 | 240 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001670 | ENSG00000196689 | TRPV1 | 7442 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000277 | ENSG00000130649 | CYP2E1 | 1571 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000280 | ENSG00000160868 | CYP3A4 | 1576 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000263 | ENSG00000140505 | CYP1A2 | 1544 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000265 | ENSG00000255974 | CYP2A6 | 1548 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000270 | ENSG00000197408 | CYP2B6 | 1555 | ChEMBL, NPASS |
| TAR_EXP_000155 | ENSG00000162711 | NLRP3 | 114548 | ChEMBL, NPASS |
| TAR_EXP_000272 | ENSG00000138115 | CYP2C8 | 1558 | ChEMBL, NPASS |
| TAR_EXP_000273 | ENSG00000138109 | CYP2C9 | 1559 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000276 | ENSG00000272532 | CYP2D6 | 1565 | ChEMBL, NPASS |
| TAR_EXP_000271 | ENSG00000165841 | CYP2C19 | 1557 | BindingDB, ChEMBL, NPASS |
