| 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 | 3 |
| Ghose rule | RDKit | Failed |
| 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 | 0.51 |
| 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 | -6.65 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 0.0 |
| 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 |
|---|---|---|
| ENSP00000218176 | KCND1 | 842 |
| ENSP00000221444 | KCNA7 | 897 |
| ENSP00000252321 | KCNA5 | 986 |
| ENSP00000262186 | KCNH2 | 745 |
| ENSP00000265969 | KCNC1 | 908 |
| ENSP00000280684 | KCNA6 | 919 |
| ENSP00000304822 | CSN3 | 864 |
| ENSP00000314520 | KCNA2 | 954 |
| ENSP00000319591 | KCND3 | 982 |
| ENSP00000328511 | KCNA4 | 935 |
| ENSP00000333496 | KCND2 | 905 |
| ENSP00000339960 | KCNJ5 | 833 |
| ENSP00000358784 | KCNA3 | 932 |
| ENSP00000358786 | KCNA10 | 912 |
| ENSP00000360806 | KCNB1 | 922 |
| ENSP00000371985 | KCNA1 | 955 |
| ENSP00000385806 | KCNMA1 | 838 |
| ENSP00000430846 | KCNB2 | 841 |
| ENSP00000434241 | KCNC3 | 824 |
| ENSP00000449253 | KCNC2 | 830 |
