Cinnamaldehyde
IUPAC NAme: -
CAS Number: 104-55-2
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 18 |
กระวาน |
- |
Amomum verum Blackw. |
Zingiberaceae |
2D Structure
Compound Properties
Smile
O=C\C=C\C1=CC=CC=C1
Physicochemical Properties
| Formula |
C9H8O |
| Molecular wieght(g/mol) |
132.16 |
| Num. of Heavy atoms |
10 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
41.54 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
1.65 |
| XLOGP3 |
1.90 |
| WLOGP |
1.79 |
| MLOGP |
2.01 |
| Silicos-IT LOGP |
2.48 |
| Consensus LOGP |
1.97 |
Water Solubility
| ESOL |
|
| LogS |
-2.17 |
Solubility(mg/ml) |
8.97E-01 |
Solubility(mol/l) |
6.79E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.88 |
Solubility(mg/ml) |
1.74E+00 |
Solubility(mol/l) |
1.31E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.40 |
Solubility(mg/ml) |
5.26E-01 |
Solubility(mol/l) |
3.98E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.76 |
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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.65 |
