Cycloalliin
IUPAC NAme: -
CAS Number: 455-41-4
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 7 |
กระเทียม |
- |
Allium sativum L. |
Amaryllidaceae |
2D Structure
Compound Properties
Smile
C[C@H]1C[O](=O)C(C(O)=O)C(=S)N1
Physicochemical Properties
| Formula |
C6H9NO4S |
| Molecular wieght(g/mol) |
191.20 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.67 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
51.86 |
| TPSA (square Angstrom) |
115.56 |
Lipophilicity
| iLOGP |
0.00 |
| XLOGP3 |
-0.75 |
| WLOGP |
-0.72 |
| MLOGP |
-1.07 |
| Silicos-IT LOGP |
-0.09 |
| Consensus LOGP |
-0.53 |
Water Solubility
| ESOL |
|
| LogS |
-0.49 |
Solubility(mg/ml) |
6.23E+01 |
Solubility(mol/l) |
3.26E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.20 |
Solubility(mg/ml) |
1.21E+01 |
Solubility(mol/l) |
6.31E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.40 |
Solubility(mg/ml) |
7.65E+01 |
Solubility(mol/l) |
4.00E-01 |
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) |
-8.00 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.33 |
