| 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 | 2 |
| Ghose filter | RDKit | Failed |
| 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 | 0.5114 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Soluble |
| Solubility class [Silicos-IT] | SwissADME | Moderately soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | Low |
| Log Kp (Skin permeation, cm/s) | SwissADME | -4.74 |
| 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 |
|---|---|---|
| ENSP00000222982 | CYP3A5 | 800 |
| ENSP00000225577 | RPS6KB1 | 800 |
| ENSP00000242057 | AHR | 700 |
| ENSP00000248041 | CYP4F11 | 800 |
| ENSP00000260630 | CYP1B1 | 800 |
| ENSP00000265724 | ABCB1 | 736 |
| ENSP00000280155 | ADRA2A | 945 |
| ENSP00000285979 | CYP2C18 | 800 |
| ENSP00000301146 | CYP2A7 | 800 |
| ENSP00000308032 | CYP2S1 | 800 |
| ENSP00000321821 | CYP4F12 | 800 |
| ENSP00000332591 | NPY2R | 963 |
| ENSP00000332679 | CYP2A13 | 830 |
| ENSP00000333534 | CYP2F1 | 973 |
| ENSP00000334246 | CYP4Z1 | 800 |
| ENSP00000337450 | CYP3A7 | 800 |
| ENSP00000339377 | NPY5R | 805 |
| ENSP00000342007 | CYP1A2 | 822 |
| ENSP00000353820 | CYP2D6 | 800 |
| ENSP00000354652 | NPY1R | 914 |
| ENSP00000360247 | CYP2J2 | 800 |
| ENSP00000360317 | CYP2C8 | 800 |
| ENSP00000360968 | CYP4X1 | 800 |
| ENSP00000360991 | CYP4B1 | 800 |
| ENSP00000369050 | CYP1A1 | 838 |
| ENSP00000386069 | ADRA2C | 946 |
| ENSP00000387281 | ADRA2B | 945 |
| ENSP00000425561 | EIF4E | 800 |
