p-coumaricacid
IUPAC NAme: -
CAS Number: 501-98-4
Class: -
Plants contain this compound
4 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 7 |
กระเทียม |
- |
Allium sativum L. |
Amaryllidaceae |
| 44 |
ตะลิงปลิง |
- |
Averrhoa bilimbi L. |
Oxalidaceae |
| 44 |
ตะลิงปลิง |
- |
Averrhoa bilimbi L. |
Oxalidaceae |
| 61 |
ผักชีล้อม |
- |
Oenanthe javanica (Blume) DC. |
Apiaceae |
2D Structure
Compound Properties
Smile
OC(=O)\C=C\C1=CC=C(O)C=C1
Physicochemical Properties
| Formula |
C9H8O3 |
| Molecular wieght(g/mol) |
164.16 |
| Num. of Heavy atoms |
12 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
45.13 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
0.95 |
| XLOGP3 |
1.46 |
| WLOGP |
1.38 |
| MLOGP |
1.28 |
| Silicos-IT LOGP |
1.22 |
| Consensus LOGP |
1.26 |
Water Solubility
| ESOL |
|
| LogS |
-2.02 |
Solubility(mg/ml) |
1.58E+00 |
Solubility(mol/l) |
9.65E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.27 |
Solubility(mg/ml) |
8.73E-01 |
Solubility(mol/l) |
5.32E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.28 |
Solubility(mg/ml) |
8.67E+00 |
Solubility(mol/l) |
5.28E-02 |
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) |
-6.26 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
1.61 |
