Lentin
IUPAC name: (2-Carbamoyloxyethyl)trimethylammonium chloride
CAS Number: 51-83-2
Class: Amide
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
2D Structure
Compound Properties
SMILES
NC(=O)OCC[N+](C)(C)C
Physicochemical Properties
| Formula |
C6H15N2O2 |
| Molecular wieght(g/mol) |
147.20 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
37.71 |
| TPSA (square Angstrom) |
52.32 |
Lipophilicity
| iLOGP |
-1.95 |
| XLOGP3 |
-4.87 |
| WLOGP |
-0.21 |
| MLOGP |
-3.74 |
| Silicos-IT LOGP |
-1.11 |
| Consensus LOGP |
-2.37 |
Water Solubility
| ESOL |
|
| LogS |
2.58 |
Solubility(mg/ml) |
5.59E+04 |
Solubility(mol/l) |
3.80E+02 |
Class |
Highly soluble |
| Ali |
|
| LogS |
4.40 |
Solubility(mg/ml) |
3.73E+06 |
Solubility(mol/l) |
2.53E+04 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
-1.22 |
Solubility(mg/ml) |
8.95E+00 |
Solubility(mol/l) |
6.08E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-10.66 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| 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 |
1.84 |
Biological Activity
| Biological Activity |
JID |
| Antifungal |
11 |
