trans-Ferulic acid
IUPAC NAme: -
CAS Number: 537-98-4
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 23 |
กุ่มน้ำ |
- |
Crateva religiosa G.Forst. |
Capparidaceae |
2D Structure
Compound Properties
Smile
COC1=CC(\C=C\C(O)=O)=CC=C1O
Physicochemical Properties
| Formula |
C10H10O4 |
| Molecular wieght(g/mol) |
194.18 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.10 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
51.63 |
| TPSA (square Angstrom) |
66.76 |
Lipophilicity
| iLOGP |
1.62 |
| XLOGP3 |
1.51 |
| WLOGP |
1.39 |
| MLOGP |
1.00 |
| Silicos-IT LOGP |
1.26 |
| Consensus LOGP |
1.36 |
Water Solubility
| ESOL |
|
| LogS |
-2.11 |
Solubility(mg/ml) |
1.49E+00 |
Solubility(mol/l) |
7.68E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.52 |
Solubility(mg/ml) |
5.86E-01 |
Solubility(mol/l) |
3.02E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.42 |
Solubility(mg/ml) |
7.43E+00 |
Solubility(mol/l) |
3.83E-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) |
-6.41 |
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 |
1.93 |
