L-proline,N-ethoxycarbonyl-,butyl ester
IUPAC name: 2--butyl 1--ethyl pyrrolidine-1,2-dicarboxylate
CAS Number: CID_6423133
Class: Ester
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
CCCCOC(=O)[C@@H]1CCCN1C(=O)OCC
Physicochemical Properties
| Formula |
C12H21NO4 |
| Molecular wieght(g/mol) |
243.30 |
| Num. of Heavy atoms |
17 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
67.45 |
| TPSA (square Angstrom) |
55.84 |
Lipophilicity
| iLOGP |
3.26 |
| XLOGP3 |
2.19 |
| WLOGP |
1.57 |
| MLOGP |
1.31 |
| Silicos-IT LOGP |
1.47 |
| Consensus LOGP |
1.96 |
Water Solubility
| ESOL |
|
| LogS |
-2.20 |
Solubility(mg/ml) |
1.53E+00 |
Solubility(mol/l) |
6.31E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.00 |
Solubility(mg/ml) |
2.45E-01 |
Solubility(mol/l) |
1.01E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.87 |
Solubility(mg/ml) |
3.25E+00 |
Solubility(mol/l) |
1.34E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.23 |
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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.05 |
