| 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 | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Good |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.5542 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.56 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.37 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| 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 |
|---|---|---|
| ENSP00000006053 | CX3CL1 | 786 |
| ENSP00000212015 | SIRT1 | 825 |
| ENSP00000249042 | TST | 816 |
| ENSP00000258743 | IL6 | 851 |
| ENSP00000261434 | LIAS | 954 |
| ENSP00000264832 | ICAM1 | 819 |
| ENSP00000270202 | AKT1 | 828 |
| ENSP00000280346 | DLAT | 832 |
| ENSP00000285930 | AKR1B1 | 830 |
| ENSP00000297494 | NOS3 | 930 |
| ENSP00000303211 | ACHE | 776 |
| ENSP00000308699 | REC8 | 786 |
| ENSP00000310208 | SLC5A6 | 976 |
| ENSP00000319788 | NQO1 | 722 |
| ENSP00000329623 | BCL2 | 700 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000337459 | NOS1 | 786 |
| ENSP00000342071 | LIPT1 | 994 |
| ENSP00000346103 | GPX4 | 848 |
| ENSP00000354532 | PNP | 900 |
| ENSP00000354581 | GPX6 | 889 |
| ENSP00000354677 | GPX7 | 786 |
| ENSP00000368438 | PCNA | 800 |
| ENSP00000373477 | GPX3 | 889 |
| ENSP00000374265 | GPX2 | 880 |
| ENSP00000380318 | MPST | 763 |
| ENSP00000407375 | GPX1 | 880 |
| ENSP00000412237 | IL10 | 800 |
| ENSP00000419970 | POR | 837 |
| ENSP00000423822 | GPX8 | 786 |
| ENSP00000434516 | TXNRD1 | 733 |
