| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 168.11 |
| Log P | RDKit | -1.77 |
| Topological polar surface area (Å2) | RDKit | 114.37 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 5 |
| Number of heavy atoms | RDKit | 12 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 4 |
| 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 | 5 |
| Number of sp3 hybridized carbon atoms | RDKit | 0 |
| Shape complexity | RDKit | 0 |
| Number of rotatable bonds | RDKit | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 2 |
| 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 | 2 |
| 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 | 2 |
| Ghose filter | RDKit | Failed |
| 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 | 0.3729 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.68 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| 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 |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000216392 | PYGL | 962 |
| ENSP00000225831 | CCL2 | 958 |
| ENSP00000238018 | GDA | 915 |
| ENSP00000241052 | CAT | 970 |
| ENSP00000260598 | KHK | 817 |
| ENSP00000263341 | IL1B | 960 |
| ENSP00000264784 | SLC2A9 | 985 |
| ENSP00000264832 | ICAM1 | 831 |
| ENSP00000269980 | BCKDHA | 734 |
| ENSP00000293272 | CCL5 | 803 |
| ENSP00000293404 | NAGS | 800 |
| ENSP00000297494 | NOS3 | 940 |
| ENSP00000299855 | MMP3 | 800 |
| ENSP00000306512 | IL8 | 853 |
| ENSP00000311733 | CMKLR1 | 800 |
| ENSP00000322788 | MMP1 | 800 |
| ENSP00000327251 | NOS2 | 770 |
| ENSP00000332049 | CD86 | 822 |
| ENSP00000337383 | NLRP3 | 935 |
| ENSP00000337459 | NOS1 | 700 |
| ENSP00000359539 | GOT1 | 743 |
| ENSP00000361512 | PRPS1 | 783 |
| ENSP00000363832 | AOX1 | 944 |
| ENSP00000366797 | SLC22A12 | 979 |
| ENSP00000367102 | SLC22A6 | 733 |
| ENSP00000368727 | XDH | 996 |
| ENSP00000380250 | SLC17A3 | 945 |
| ENSP00000380252 | NFE2L2 | 800 |
| ENSP00000398698 | TNF | 847 |
| ENSP00000424595 | PRPS1L1 | 743 |
