| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 666.58 |
| Log P | RDKit | -9.75 |
| Topological polar surface area (Å2) | RDKit | 347.83 |
| Number of hydrogen bond acceptors | RDKit | 21 |
| Number of hydrogen bond donors | RDKit | 14 |
| Number of carbon atoms | RDKit | 24 |
| Number of heavy atoms | RDKit | 45 |
| Number of heteroatoms | RDKit | 21 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 20 |
| Stereochemical complexity | RDKit | 0.83 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 0 |
| Number of sp3 hybridized carbon atoms | RDKit | 24 |
| Shape complexity | RDKit | 1 |
| Number of rotatable bonds | RDKit | 10 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 4 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 4 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 4 |
| Number of saturated rings | RDKit | 4 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 3 |
| Lipinski’s rule of 5 filter | RDKit | Failed |
| Number of Ghose filter violations | RDKit | 4 |
| 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 | 0.1028 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| 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 | -16.77 |
| 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 | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000160262 | ICAM3 | 807 |
| ENSP00000164139 | PYGM | 919 |
| ENSP00000229135 | IFNG | 786 |
| ENSP00000231449 | IL4 | 837 |
| ENSP00000231751 | LTF | 817 |
| ENSP00000263071 | SCARF1 | 822 |
| ENSP00000266041 | ITIH4 | 917 |
| ENSP00000287038 | RPL30 | 755 |
| ENSP00000294724 | AGL | 910 |
| ENSP00000296545 | IL15 | 822 |
| ENSP00000315477 | CD209 | 818 |
| ENSP00000316228 | CLEC4M | 736 |
| ENSP00000332124 | 846 | |
| ENSP00000356438 | PTGS2 | 824 |
| ENSP00000363079 | MBL2 | 751 |
| ENSP00000412237 | IL10 | 844 |
