Sinapic acid
IUPAC name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CAS Number: 530-59-6
Class: Phenylpropanoids
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เห็ดหลินจือ |
Lingzhi |
Ganoderma lucidum ( Curtis ) P. Karst. |
Ganodermataceae |
2D Structure
Compound Properties
SMILES
COc1cc(/C=C/C(=O)O)cc(c1O)OC
Physicochemical Properties
| Formula |
C11H12O5 |
| Molecular wieght(g/mol) |
224.21 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.18 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
58.12 |
| TPSA (square Angstrom) |
75.99 |
Lipophilicity
| iLOGP |
1.63 |
| XLOGP3 |
1.46 |
| WLOGP |
1.40 |
| MLOGP |
0.73 |
| Silicos-IT LOGP |
1.33 |
| Consensus LOGP |
1.31 |
Water Solubility
| ESOL |
|
| LogS |
-2.16 |
Solubility(mg/ml) |
1.54E+00 |
Solubility(mol/l) |
6.86E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.66 |
Solubility(mg/ml) |
4.88E-01 |
Solubility(mol/l) |
2.18E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.55 |
Solubility(mg/ml) |
6.33E+00 |
Solubility(mol/l) |
2.82E-02 |
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) |
-6.63 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.17 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
