| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 416.38 |
| Log P | RDKit | 0.39 |
| Topological polar surface area (Å2) | RDKit | 160.82 |
| Number of hydrogen bond acceptors | RDKit | 9 |
| Number of hydrogen bond donors | RDKit | 6 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 30 |
| Number of heteroatoms | RDKit | 9 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.24 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Shape complexity | RDKit | 0.29 |
| Number of rotatable bonds | RDKit | 3 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 | RDKit | Passed |
| Number of Ghose rule violations | RDKit | 0 |
| Ghose rule | RDKit | Passed |
| 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 | 0.35 |
| 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 | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -8.83 |
| Number of PAINS structural alerts | SwissADME | 0 |
| Number of Brenk structural alerts | SwissADME | 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 |
|---|---|---|
| ENSP00000389338 | MAPK9 | 700 |
| ENSP00000398698 | TNF | 700 |
| ENSP00000418532 | UGT1A3 | 700 |
| ENSP00000363089 | TLR4 | 800 |
| ENSP00000362549 | UGT1A8 | 700 |
| ENSP00000353483 | MAPK8 | 700 |
| ENSP00000370571 | TH | 800 |
| ENSP00000215832 | MAPK1 | 700 |
| ENSP00000343925 | ESR2 | 700 |
| ENSP00000216117 | HMOX1 | 818 |
| ENSP00000260433 | CYP19A1 | 800 |
| ENSP00000262768 | TIMP2 | 800 |
| ENSP00000263025 | MAPK3 | 700 |
| ENSP00000265724 | ABCB1 | 800 |
| ENSP00000270202 | AKT1 | 734 |
| ENSP00000287820 | PPARG | 838 |
| ENSP00000346768 | UGT1A9 | 700 |
| ENSP00000362525 | UGT1A7 | 700 |
| ENSP00000303174 | UGT1A6 | 700 |
| ENSP00000304845 | UGT1A1 | 700 |
| ENSP00000311032 | CASP3 | 832 |
| ENSP00000327251 | NOS2 | 766 |
| ENSP00000329623 | BCL2 | 824 |
| ENSP00000330237 | CASP9 | 786 |
| ENSP00000343838 | UGT1A10 | 700 |
| ENSP00000297494 | NOS3 | 976 |
