Chlorogenic acid
IUPAC NAme: -
CAS Number: 327-97-9
Class: -
Plants contain this compound
3 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 25 |
ขลู่ |
- |
Pluchea indica (L.) Less. |
Compositae |
| 44 |
ตะลิงปลิง |
- |
Averrhoa bilimbi L. |
Oxalidaceae |
| 82 |
รางจืด |
- |
Thumbergia laurifolia Lindl. |
Thunbergiaceae |
2D Structure
Compound Properties
Smile
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
Physicochemical Properties
| Formula |
C16H18O9 |
| Molecular wieght(g/mol) |
354.31 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.38 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
83.50 |
| TPSA (square Angstrom) |
164.75 |
Lipophilicity
| iLOGP |
0.87 |
| XLOGP3 |
-0.42 |
| WLOGP |
-0.75 |
| MLOGP |
-1.05 |
| Silicos-IT LOGP |
-0.61 |
| Consensus LOGP |
-0.39 |
Water Solubility
| ESOL |
|
| LogS |
-1.62 |
Solubility(mg/ml) |
8.50E+00 |
Solubility(mol/l) |
2.40E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.58 |
Solubility(mg/ml) |
9.42E-01 |
Solubility(mol/l) |
2.66E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
0.40 |
Solubility(mg/ml) |
8.94E+02 |
Solubility(mol/l) |
2.52E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-8.76 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
4.16 |
