| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 4th, 2009 | 37 | Yes |
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.81 | 10.71 | -44.67 | 2 | 7 | 1 | 73 | 509.598 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 191 | 0.25 | Binding ≤ 10μM |
| SCN2A-2-E | Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 191 | 0.25 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 191 | 0.25 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3000 | 0.21 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A_RAT | P04774 | Sodium Channel Protein Type I Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 1μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 1μM |
| SCN3A_RAT | P08104 | Sodium Channel Protein Type III Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 1μM |
| SCN1A_RAT | P04774 | Sodium Channel Protein Type I Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 10μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 10μM |
| SCN3A_RAT | P08104 | Sodium Channel Protein Type III Alpha Subunit, Rat | 191 | 0.25 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 3000 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Xenobiotics |
