Hexahydropyrrolo[1,2a]pyrazine-1,4-dione
IUPAC name: Hexahydro-Pyrrolo[1,2-a]pyrazine-1,4-dione
CAS Number: 19179-12-5
Class: Cyclodipeptide
Mushrooms contain this compound
0 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
2D Structure
Compound Properties
SMILES
O=C1CNC(=O)[C@H]2N1CCC2
Physicochemical Properties
| Formula |
C7H10N2O2 |
| Molecular wieght(g/mol) |
154.17 |
| Num. of Heavy atoms |
11 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
45.46 |
| TPSA (square Angstrom) |
49.41 |
Lipophilicity
| iLOGP |
1.24 |
| XLOGP3 |
-0.60 |
| WLOGP |
-1.65 |
| MLOGP |
-0.60 |
| Silicos-IT LOGP |
0.19 |
| Consensus LOGP |
-0.29 |
Water Solubility
| ESOL |
|
| LogS |
-0.42 |
Solubility(mg/ml) |
5.89E+01 |
Solubility(mol/l) |
3.82E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
0.03 |
Solubility(mg/ml) |
1.67E+02 |
Solubility(mol/l) |
1.08E+00 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
-0.74 |
Solubility(mg/ml) |
2.81E+01 |
Solubility(mol/l) |
1.82E-01 |
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) |
-7.67 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.77 |
