| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 136.15 |
| Log P | RDKit | 1.31 |
| Topological polar surface area (Å2) | RDKit | 37.3 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 8 |
| Number of heavy atoms | RDKit | 10 |
| 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 | 7 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.12 |
| Number of rotatable bonds | RDKit | 2 |
| 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 | 3 |
| Ghose filter | RDKit | Failed |
| 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 | 0.66518 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.85 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.13 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 0 |
| 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_000551 | ENSG00000236398 | TAS2R39 | 259285 | ChEMBL, NPASS |
| TAR_EXP_000456 | ENSG00000085662 | AKR1B1 | 231 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000966 | ENSG00000116044 | NFE2L2 | 4780 | NPASS |
| TAR_EXP_000822 | ENSG00000182866 | LCK | 3932 | NPASS |
| TAR_EXP_000685 | ENSG00000196591 | HDAC2 | 3066 | ChEMBL |
| TAR_EXP_001152 | ENSG00000005421 | PON1 | 5444 | ChEMBL, NPASS |
