2-amino-1-methyl-1H-imidazole-4,5-dione
IUPAC name: 2-amino-1-methylimidazole-4,5-dione
CAS Number: 115012-08-3
Class: Heterocyclic
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
O=C1N=C(N(C1=O)C)N
Physicochemical Properties
| Formula |
C4H5N3O2 |
| Molecular wieght(g/mol) |
127.10 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.25 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
36.16 |
| TPSA (square Angstrom) |
75.76 |
Lipophilicity
| iLOGP |
0.36 |
| XLOGP3 |
-1.04 |
| WLOGP |
-2.46 |
| MLOGP |
-1.86 |
| Silicos-IT LOGP |
-0.30 |
| Consensus LOGP |
-1.06 |
Water Solubility
| ESOL |
|
| LogS |
0.03 |
Solubility(mg/ml) |
1.35E+02 |
Solubility(mol/l) |
1.06E+00 |
Class |
Highly soluble |
| Ali |
|
| LogS |
-0.06 |
Solubility(mg/ml) |
1.10E+02 |
Solubility(mol/l) |
8.65E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.15 |
Solubility(mg/ml) |
1.82E+02 |
Solubility(mol/l) |
1.43E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.81 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.79 |
