4-amino-2,6-dihydroxypyrimidine
IUPAC name: 6-amino-1-pyrimidine-2,4-dione
CAS Number: 873-83-6
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
Nc1cc(=O)[nH]c(=O)[nH]1
Physicochemical Properties
| Formula |
C4H5N3O2 |
| Molecular wieght(g/mol) |
127.10 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
32.09 |
| TPSA (square Angstrom) |
91.74 |
Lipophilicity
| iLOGP |
0.11 |
| XLOGP3 |
-1.62 |
| WLOGP |
-1.35 |
| MLOGP |
-0.96 |
| Silicos-IT LOGP |
0.64 |
| Consensus LOGP |
-0.63 |
Water Solubility
| ESOL |
|
| LogS |
-0.10 |
Solubility(mg/ml) |
1.01E+02 |
Solubility(mol/l) |
7.93E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
0.20 |
Solubility(mg/ml) |
2.03E+02 |
Solubility(mol/l) |
1.60E+00 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
-1.07 |
Solubility(mg/ml) |
1.09E+01 |
Solubility(mol/l) |
8.57E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-8.23 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.69 |
