| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 441.4 |
| Log P | RDKit | -0.04 |
| Topological polar surface area (Å2) | RDKit | 213.28 |
| Number of hydrogen bond acceptors | RDKit | 9 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 19 |
| Number of heavy atoms | RDKit | 32 |
| Number of heteroatoms | RDKit | 13 |
| Number of nitrogen atoms | RDKit | 7 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 1 |
| Stereochemical complexity | RDKit | 0.05 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 4 |
| Shape complexity | RDKit | 0.21 |
| 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 | 2 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 3 |
| 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 | 3 |
| 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 | 0 |
| Ghose filter | RDKit | Passed |
| 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 | 0.2589 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.11 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -9.76 |
| 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 |
|---|---|---|
| ENSP00000223095 | SERPINE1 | 826 |
| ENSP00000225831 | CCL2 | 844 |
| ENSP00000262735 | PPARA | 840 |
| ENSP00000263464 | BIRC3 | 800 |
| ENSP00000264668 | MTRR | 826 |
| ENSP00000269305 | TP53 | 873 |
| ENSP00000272065 | ACP1 | 818 |
| ENSP00000291670 | FTCD | 733 |
| ENSP00000297494 | NOS3 | 853 |
| ENSP00000298223 | FOLR2 | 988 |
| ENSP00000308137 | FOLR1 | 983 |
| ENSP00000308895 | SLC19A1 | 921 |
| ENSP00000315644 | TYMS | 989 |
| ENSP00000316476 | DEGS1 | 800 |
| ENSP00000316590 | 726 | |
| ENSP00000318868 | SHMT1 | 772 |
| ENSP00000319170 | DHFRL1 | 842 |
| ENSP00000352516 | DNMT1 | 875 |
| ENSP00000355536 | MTR | 846 |
| ENSP00000355759 | PARP1 | 722 |
| ENSP00000356290 | MTHFD1L | 811 |
| ENSP00000365775 | MTHFR | 997 |
| ENSP00000370473 | IGFBP3 | 835 |
| ENSP00000371236 | GART | 886 |
| ENSP00000377083 | ALDH1L1 | 834 |
| ENSP00000395653 | SLC46A1 | 973 |
| ENSP00000396308 | DHFR | 999 |
| ENSP00000399235 | FOLR3 | 916 |
| ENSP00000414303 | BDNF | 826 |
| ENSP00000443194 | NAT1 | 809 |
| ENSP00000450560 | MTHFD1 | 894 |
