pyrrolo[1,2-a]pyrazine-1,4-dione,hexahydro-3-(2-methylpropyl)
IUPAC name: 3-(2-methylpropyl)-2,3,6,7,8,8-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CAS Number: 2873-36-1
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
CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2)C
Physicochemical Properties
| Formula |
C11H18N2O2 |
| Molecular wieght(g/mol) |
210.27 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
64.69 |
| TPSA (square Angstrom) |
49.41 |
Lipophilicity
| iLOGP |
2.28 |
| XLOGP3 |
1.12 |
| WLOGP |
-0.24 |
| MLOGP |
0.64 |
| Silicos-IT LOGP |
1.01 |
| Consensus LOGP |
0.96 |
Water Solubility
| ESOL |
|
| LogS |
-1.72 |
Solubility(mg/ml) |
4.03E+00 |
Solubility(mol/l) |
1.92E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.75 |
Solubility(mg/ml) |
3.73E+00 |
Solubility(mol/l) |
1.77E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.76 |
Solubility(mg/ml) |
3.67E+00 |
Solubility(mol/l) |
1.75E-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) |
-6.79 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.44 |
