| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 388.38 |
| Log P | RDKit | 4.39 |
| Topological polar surface area (Å2) | RDKit | 115.06 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 23 |
| Number of heavy atoms | RDKit | 29 |
| Number of heteroatoms | RDKit | 6 |
| 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 | 22 |
| Number of sp3 hybridized carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.04 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 4 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 4 |
| Total number of rings | RDKit | 4 |
| 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 | 4 |
| 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 | 0.412099 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.56 |
| Solubility class [ESOL] | SwissADME | Poorly soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.56 |
| 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_000333 | ENSG00000134817 | APLNR | 187 | ChEMBL |
| TAR_EXP_000554 | ENSG00000101347 | SAMHD1 | 25939 | ChEMBL |
| TAR_EXP_000488 | ENSG00000171049 | FPR2 | 2358 | ChEMBL |
| TAR_EXP_000433 | ENSG00000168496 | FEN1 | 2237 | ChEMBL, NPASS |
| TAR_EXP_000337 | ENSG00000170989 | S1PR1 | 1901 | ChEMBL |
| TAR_EXP_000330 | ENSG00000144891 | AGTR1 | 185 | ChEMBL |
| TAR_EXP_000261 | ENSG00000169252 | ADRB2 | 154 | ChEMBL |
| TAR_EXP_000257 | ENSG00000168329 | CX3CR1 | 1524 | ChEMBL |
| TAR_EXP_000119 | ENSG00000101751 | POLI | 11201 | NPASS |
| TAR_EXP_000213 | ENSG00000147262 | GPR119 | 139760 | ChEMBL |
| TAR_EXP_000575 | ENSG00000153292 | ADGRF1 | 266977 | ChEMBL |
| TAR_EXP_001059 | ENSG00000122008 | POLK | 51426 | NPASS |
| TAR_EXP_001639 | ENSG00000197405 | C5AR1 | 728 | ChEMBL |
| TAR_EXP_000626 | ENSG00000178623 | GPR35 | 2859 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001306 | ENSG00000196396 | PTPN1 | 5770 | BindingDB, NPASS |
| TAR_EXP_001150 | ENSG00000070501 | POLB | 5423 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_000243 | ENSG00000150594 | ADRA2A | 150 | ChEMBL |
| TAR_EXP_000604 | ENSG00000112164 | GLP1R | 2740 | ChEMBL |
| TAR_EXP_000744 | ENSG00000186188 | FFAR4 | 338557 | ChEMBL |
| TAR_EXP_000608 | ENSG00000115419 | GLS | 2744 | NPASS |
