| 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 | RDKit | Passed |
| Number of Ghose rule violations | RDKit | 0 |
| Ghose rule | RDKit | Passed |
| Veber rule | RDKit | Good |
| Egan rule | RDKit | Good |
| GSK 4/400 rule | RDKit | Good |
| Pfizer 3/75 rule | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.69 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.78 |
| 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 | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000013222 | INMT | 834 |
| ENSP00000235521 | WARS2 | 834 |
| ENSP00000258034 | TAAR5 | 863 |
| ENSP00000258400 | HTR2B | 950 |
| ENSP00000275198 | TAAR6 | 855 |
| ENSP00000275200 | TAAR8 | 855 |
| ENSP00000275216 | TAAR1 | 982 |
| ENSP00000276198 | HTR2C | 948 |
| ENSP00000289753 | HTR6 | 953 |
| ENSP00000299964 | NNMT | 706 |
| ENSP00000301141 | CYP2A6 | 938 |
| ENSP00000307766 | HTR1E | 899 |
| ENSP00000313661 | HTR1D | 962 |
| ENSP00000316244 | HTR1A | 949 |
| ENSP00000322924 | HTR1F | 913 |
| ENSP00000337949 | HTR7 | 977 |
| ENSP00000340684 | MAOA | 945 |
| ENSP00000342007 | CYP1A2 | 815 |
| ENSP00000347495 | WARS | 816 |
| ENSP00000350616 | DDC | 966 |
| ENSP00000354193 | AOC1 | 918 |
| ENSP00000356908 | TAAR2 | 855 |
| ENSP00000358963 | HTR1B | 951 |
| ENSP00000367309 | MAOB | 942 |
| ENSP00000367959 | HTR2A | 996 |
| ENSP00000369050 | CYP1A1 | 786 |
| ENSP00000456039 | INMT-FAM188B | 900 |
