| 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 | 0 |
| 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 | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.3453 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Highly soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.31 |
| 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 |
|---|---|---|
| ENSP00000234111 | ODC1 | 998 |
| ENSP00000243457 | KCNJ2 | 830 |
| ENSP00000258743 | IL6 | 800 |
| ENSP00000263341 | IL1B | 800 |
| ENSP00000269298 | SAT2 | 956 |
| ENSP00000271348 | GJA5 | 842 |
| ENSP00000278060 | PAOX | 915 |
| ENSP00000281182 | ACAD8 | 701 |
| ENSP00000283916 | TMPRSS11D | 786 |
| ENSP00000285379 | CA2 | 800 |
| ENSP00000297792 | KDM1B | 755 |
| ENSP00000307252 | SMOX | 957 |
| ENSP00000327251 | NOS2 | 933 |
| ENSP00000333193 | GJC1 | 823 |
| ENSP00000337353 | TDP1 | 800 |
| ENSP00000340684 | MAOA | 755 |
| ENSP00000353483 | MAPK8 | 700 |
| ENSP00000354532 | PNP | 744 |
| ENSP00000355930 | SLC22A1 | 900 |
| ENSP00000357880 | AMD1 | 999 |
| ENSP00000357883 | PIP5K1A | 900 |
| ENSP00000366156 | SRM | 964 |
| ENSP00000367309 | MAOB | 755 |
| ENSP00000368572 | SAT1 | 998 |
| ENSP00000370125 | HMGN1 | 800 |
| ENSP00000383042 | KDM1A | 755 |
| ENSP00000385746 | SMS | 995 |
| ENSP00000409612 | ACADM | 701 |
| ENSP00000413479 | KRT3 | 800 |
| ENSP00000420194 | CASR | 856 |
| ENSP00000425421 | SATL1 | 701 |
