| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 6th, 2004 | 17 | No |
1,3-THIAZOLE-4-CARBOXYLIC ACID
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-phenyl-
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
5-Ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Ethyl-5-phenyl-2,4,6-(1H,3H,5H)pyrimidinetrione
5-Ethyl-5-phenyl-2,4,6-pyrimidinetrione
5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione
5-Ethyl-5-phenylbarbituric acid
5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
5-Phenyl-5-ethylbarbituric acid
57-30-7 (mono-hydrochloride salt)
Acido 5-fenil-5-etilbarbiturico
Acido 5-fenil-5-etilbarbiturico [Italian]
Barbituric acid, 5-ethyl-5-phenyl-
calcium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17
Phenobarbital, Monosodium Salt
| 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) | 0.98 | -1.04 | -40.25 | 1 | 5 | -1 | 82 | 231.231 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.80 | 1.52 | -7.19 | 2 | 5 | 0 | 75 | 232.239 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.42 | -0.99 | -40.34 | 1 | 5 | -1 | 82 | 231.231 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.98 | -1.06 | -40.26 | 1 | 5 | -1 | 82 | 231.231 | 2 | ↓ |
| Mid Mid (pH 6-8) | 0.42 | -0.99 | -40.3 | 1 | 5 | -1 | 82 | 231.231 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 6.761 | Bitter DB |
| 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 | 2500 | 0.46 | Binding ≤ 10μM |
| SCN2A-1-E | Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.46 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.46 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.46 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN1A_RAT | P04774 | Sodium Channel Protein Type I Alpha Subunit, Rat | 2500 | 0.46 | Binding ≤ 10μM |
| SCN2A_RAT | P04775 | Sodium Channel Protein Type II Alpha Subunit, Rat | 2500 | 0.46 | Binding ≤ 10μM |
| SCN3A_RAT | P08104 | Sodium Channel Protein Type III Alpha Subunit, Rat | 2500 | 0.46 | Binding ≤ 10μM |
| SCN8A_RAT | O88420 | Sodium Channel Protein Type VIII Alpha Subunit, Rat | 2500 | 0.46 | Binding ≤ 10μM |
