Methiin
IUPAC NAme: -
CAS Number: 32726-14-0
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[S@](=O)C[C@H](N)C(O)=O
Physicochemical Properties
| Formula |
C4H9NO3S |
| Molecular wieght(g/mol) |
151.18 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
34.10 |
| TPSA (square Angstrom) |
99.60 |
Lipophilicity
| iLOGP |
0.44 |
| XLOGP3 |
-4.27 |
| WLOGP |
-0.36 |
| MLOGP |
-3.57 |
| Silicos-IT LOGP |
-1.65 |
| Consensus LOGP |
-1.88 |
Water Solubility
| ESOL |
|
| LogS |
2.11 |
Solubility(mg/ml) |
1.95E+04 |
Solubility(mol/l) |
1.29E+02 |
Class |
Highly soluble |
| Ali |
|
| LogS |
2.79 |
Solubility(mg/ml) |
9.28E+04 |
Solubility(mol/l) |
6.14E+02 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
0.26 |
Solubility(mg/ml) |
2.78E+02 |
Solubility(mol/l) |
1.84E+00 |
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) |
-10.25 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.84 |
