Lenthionine
IUPAC name: 1,2,3,5,6-pentathiepane
CAS Number: 292-46-6
Class: Thiol ether
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
S1CSSCSS1
Physicochemical Properties
| Formula |
C2H4S5 |
| Molecular wieght(g/mol) |
188.38 |
| Num. of Heavy atoms |
7 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
0 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
47.57 |
| TPSA (square Angstrom) |
126.50 |
Lipophilicity
| iLOGP |
1.97 |
| XLOGP3 |
2.00 |
| WLOGP |
3.33 |
| MLOGP |
0.45 |
| Silicos-IT LOGP |
3.65 |
| Consensus LOGP |
2.28 |
Water Solubility
| ESOL |
|
| LogS |
-2.27 |
Solubility(mg/ml) |
1.02E+00 |
Solubility(mol/l) |
5.40E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.28 |
Solubility(mg/ml) |
9.82E-03 |
Solubility(mol/l) |
5.21E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-0.99 |
Solubility(mg/ml) |
1.95E+01 |
Solubility(mol/l) |
1.03E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.03 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
3.86 |
Biological Activity
| Biological Activity |
JID |
| Antibacterial |
11 |
| Antifungal |
11 |
