| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 0 |
| Log P | RDKit | 0 |
| Topological polar surface area (Å2) | RDKit | |
| Number of hydrogen bond acceptors | RDKit | |
| Number of hydrogen bond donors | RDKit | |
| Number of carbon atoms | RDKit | |
| Number of heavy atoms | RDKit | |
| Number of heteroatoms | RDKit | |
| Number of nitrogen atoms | RDKit | |
| Number of sulfur atoms | RDKit | |
| Number of chiral carbon atoms | RDKit | |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | |
| Number of sp2 hybridized carbon atoms | RDKit | |
| Number of sp3 hybridized carbon atoms | RDKit | |
| Shape complexity | RDKit | |
| Number of rotatable bonds | RDKit | |
| Number of aliphatic carbocycles | RDKit | |
| Number of aliphatic heterocycles | RDKit | |
| Number of aliphatic rings | RDKit | |
| Number of aromatic carbocycles | RDKit | |
| Number of aromatic heterocycles | RDKit | |
| Number of aromatic rings | RDKit | |
| Total number of rings | RDKit | |
| Number of saturated carbocycles | RDKit | |
| Number of saturated heterocycles | RDKit | |
| Number of saturated rings | RDKit | |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 2 |
| Lipinski’s rule of 5 | RDKit | Failed |
| Number of Ghose rule violations | RDKit | 3 |
| Ghose rule | RDKit | Failed |
| Veber rule | RDKit | Bad |
| Egan rule | RDKit | Bad |
| GSK 4/400 rule | RDKit | Bad |
| Pfizer 3/75 rule | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.31 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.89 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| CYP1A2 inhibitor | SwissADME | Yes |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000220809 | PLAT | 726 |
| ENSP00000252723 | EPO | 800 |
| ENSP00000258743 | IL6 | 822 |
| ENSP00000263817 | ABCB11 | 700 |
| ENSP00000270474 | PDE4A | 848 |
| ENSP00000286621 | ADK | 948 |
| ENSP00000311032 | CASP3 | 700 |
| ENSP00000334145 | F3 | 842 |
| ENSP00000337459 | NOS1 | 786 |
| ENSP00000347046 | PDE5A | 900 |
| ENSP00000350024 | SLC29A2 | 930 |
| ENSP00000353483 | MAPK8 | 700 |
| ENSP00000358327 | CASP7 | 700 |
| ENSP00000359663 | CD40LG | 728 |
| ENSP00000360773 | SLC29A1 | 985 |
| ENSP00000361125 | VEGFA | 729 |
| ENSP00000361405 | MMP9 | 800 |
| ENSP00000361965 | ADA | 881 |
| ENSP00000366084 | ABCC4 | 759 |
| ENSP00000387123 | ALDH7A1 | 838 |
| ENSP00000398698 | TNF | 800 |
| ENSP00000438284 | PDE10A | 850 |
