

| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 404.16 |
| Log P | RDKit | -2.62 |
| Topological polar surface area (Å2) | RDKit | 217.84 |
| Number of hydrogen bond acceptors | RDKit | 10 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 9 |
| Number of heavy atoms | RDKit | 25 |
| Number of heteroatoms | RDKit | 16 |
| Number of nitrogen atoms | RDKit | 2 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 4 |
| Stereochemical complexity | RDKit | 0.44 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 4 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Shape complexity | RDKit | 0.56 |
| Number of rotatable bonds | RDKit | 6 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 2 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |

| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 1 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Bad |
| Pfizer 3/75 filter | RDKit | Good |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.268575 |

| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.11 |
| Solubility class [ESOL] | SwissADME | Highly soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -12.12 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 1 |
| 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_001936 | ENSG00000174944 | P2RY14 | 9934 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001010 | ENSG00000186912 | P2RY4 | 5030 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001714 | ENSG00000084774 | CAD | 790 | ChEMBL, NPASS |
| TAR_EXP_001460 | ENSG00000171848 | RRM2 | 6241 | ChEMBL, NPASS |
| TAR_EXP_001459 | ENSG00000167325 | RRM1 | 6240 | ChEMBL, NPASS |
| TAR_EXP_001086 | ENSG00000154269 | ENPP3 | 5169 | ChEMBL, NPASS |
| TAR_EXP_001084 | ENSG00000197594 | ENPP1 | 5167 | ChEMBL, NPASS |
| TAR_EXP_001015 | ENSG00000048392 | RRM2B | 50484 | ChEMBL, NPASS |
| TAR_EXP_001011 | ENSG00000171631 | P2RY6 | 5031 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001009 | ENSG00000175591 | P2RY2 | 5029 | BindingDB, ChEMBL, NPASS |
| TAR_EXP_001008 | ENSG00000169860 | P2RY1 | 5028 | ChEMBL, NPASS |
| TAR_EXP_001728 | ENSG00000176208 | ATAD5 | 79915 | NPASS |
| TAR_EXP_001779 | ENSG00000147162 | OGT | 8473 | ChEMBL, NPASS |