| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 302.19 |
| Log P | RDKit | 1.31 |
| Topological polar surface area (Å2) | RDKit | 141.34 |
| Number of hydrogen bond acceptors | RDKit | 8 |
| Number of hydrogen bond donors | RDKit | 4 |
| Number of carbon atoms | RDKit | 14 |
| Number of heavy atoms | RDKit | 22 |
| Number of heteroatoms | RDKit | 8 |
| 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 | 14 |
| 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 | 2 |
| Number of aromatic heterocycles | RDKit | 2 |
| 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 | Good |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.2163 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -7.36 |
| Number of PAINS structural alerts | SwissADME | 1.0 |
| Number of Brenk structural alerts | SwissADME | 3.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| 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 |
|---|---|---|
| ENSP00000178638 | CA12 | 812 |
| ENSP00000217244 | CSNK2A1 | 958 |
| ENSP00000219070 | MMP2 | 725 |
| ENSP00000221515 | RETN | 800 |
| ENSP00000225831 | CCL2 | 700 |
| ENSP00000231449 | IL4 | 834 |
| ENSP00000253496 | F12 | 966 |
| ENSP00000256119 | CA1 | 816 |
| ENSP00000263321 | TYR | 847 |
| ENSP00000265896 | SQLE | 827 |
| ENSP00000270776 | PGD | 700 |
| ENSP00000283916 | TMPRSS11D | 786 |
| ENSP00000285379 | CA2 | 817 |
| ENSP00000285381 | CA3 | 812 |
| ENSP00000297494 | NOS3 | 828 |
| ENSP00000300900 | CA4 | 812 |
| ENSP00000305355 | PRKCB | 800 |
| ENSP00000309591 | PRKACA | 800 |
| ENSP00000309649 | CA5A | 812 |
| ENSP00000311032 | CASP3 | 738 |
| ENSP00000314099 | CA5B | 812 |
| ENSP00000345659 | CA7 | 812 |
| ENSP00000356958 | NR1I3 | 700 |
| ENSP00000358107 | CA14 | 812 |
| ENSP00000364898 | SYK | 816 |
| ENSP00000366662 | CA6 | 812 |
| ENSP00000367608 | CA9 | 812 |
| ENSP00000376886 | NME1-NME2 | 820 |
| ENSP00000376889 | NME2 | 820 |
| ENSP00000377192 | G6PD | 700 |
| ENSP00000384408 | PARG | 700 |
| ENSP00000408695 | PRKCA | 800 |
