| 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 | 1 |
| Lipinski’s rule of 5 | RDKit | Passed |
| Number of Ghose rule violations | RDKit | 3 |
| Ghose rule | RDKit | Failed |
| Veber rule | RDKit | Good |
| Egan rule | RDKit | Good |
| GSK 4/400 rule | RDKit | Bad |
| Pfizer 3/75 rule | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.37 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.17 |
| Solubility class [ESOL] | SwissADME | Moderately soluble |
| Solubility class [Silicos-IT] | SwissADME | Poorly soluble |
| Blood Brain Barrier permeation | SwissADME | No |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -7.14 |
| Number of PAINS structural alerts | SwissADME | 1.0 |
| 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 | Yes |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000219833 | SLC6A2 | 928 |
| ENSP00000220940 | GML | 800 |
| ENSP00000237612 | ABCG2 | 923 |
| ENSP00000252945 | CYP2E1 | 815 |
| ENSP00000261707 | SLC6A4 | 912 |
| ENSP00000262186 | KCNH2 | 700 |
| ENSP00000263817 | ABCB11 | 721 |
| ENSP00000265724 | ABCB1 | 820 |
| ENSP00000269582 | PNMT | 920 |
| ENSP00000270349 | SLC6A3 | 948 |
| ENSP00000276373 | SLC18A1 | 997 |
| ENSP00000298472 | SLC18A2 | 999 |
| ENSP00000306245 | FOS | 823 |
| ENSP00000312652 | LEP | 800 |
| ENSP00000351536 | QSOX2 | 893 |
| ENSP00000354859 | DRD2 | 890 |
| ENSP00000356574 | QSOX1 | 915 |
| ENSP00000358784 | KCNA3 | 700 |
| ENSP00000367959 | HTR2A | 920 |
| ENSP00000370571 | TH | 993 |
| ENSP00000373169 | DRD3 | 862 |
| ENSP00000376776 | DBH | 944 |
