| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 314.47 |
| Log P | RDKit | 5.74 |
| Topological polar surface area (Å2) | RDKit | 29.46 |
| Number of hydrogen bond acceptors | RDKit | 2 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 23 |
| Number of heteroatoms | RDKit | 2 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.1 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 8 |
| Number of sp3 hybridized carbon atoms | RDKit | 13 |
| Shape complexity | RDKit | 0.62 |
| Number of rotatable bonds | RDKit | 4 |
| Number of aliphatic carbocycles | RDKit | 1 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 1 |
| Lipinski’s rule of 5 filter | RDKit | Passed |
| Number of Ghose filter violations | RDKit | 1 |
| Ghose filter | RDKit | Failed |
| Veber filter | RDKit | Good |
| Pfizer 3/75 filter | RDKit | Bad |
| GSK 4/400 filter | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.5673 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Poorly soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -3.27 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | Yes |
| CYP2C9 inhibitor | SwissADME | Yes |
| CYP2D6 inhibitor | SwissADME | Yes |
| CYP3A4 inhibitor | SwissADME | No |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000215832 | MAPK1 | 700 |
| ENSP00000217233 | TRIB3 | 700 |
| ENSP00000217305 | PDYN | 845 |
| ENSP00000217386 | OXT | 800 |
| ENSP00000218388 | TIMP1 | 700 |
| ENSP00000229135 | IFNG | 751 |
| ENSP00000231449 | IL4 | 722 |
| ENSP00000233156 | TFPI | 800 |
| ENSP00000251849 | RAF1 | 700 |
| ENSP00000252818 | JUND | 700 |
| ENSP00000260630 | CYP1B1 | 817 |
| ENSP00000263025 | MAPK3 | 700 |
| ENSP00000263923 | KDR | 700 |
| ENSP00000264657 | STAT3 | 700 |
| ENSP00000264708 | POMC | 823 |
| ENSP00000270202 | AKT1 | 741 |
| ENSP00000273482 | TRPC1 | 700 |
| ENSP00000300134 | STAT6 | 700 |
| ENSP00000302150 | PRL | 800 |
| ENSP00000306245 | FOS | 846 |
| ENSP00000309103 | BAD | 700 |
| ENSP00000311032 | CASP3 | 945 |
| ENSP00000336790 | ATF4 | 700 |
| ENSP00000341208 | STAT5A | 700 |
| ENSP00000347184 | HTT | 700 |
| ENSP00000352852 | MDK | 700 |
| ENSP00000354511 | COMT | 733 |
| ENSP00000355759 | PARP1 | 700 |
| ENSP00000358511 | CNR1 | 999 |
| ENSP00000363596 | CNR2 | 998 |
| ENSP00000373700 | ALK | 700 |
| ENSP00000375893 | GPR55 | 832 |
| ENSP00000378699 | CDK1 | 700 |
| ENSP00000414303 | BDNF | 830 |
