(-)-Epiafzelechin
IUPAC NAme: -
CAS Number: 24808-04-6
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
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C=C1
Physicochemical Properties
| Formula |
C15H14O5 |
| Molecular wieght(g/mol) |
274.27 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
72.31 |
| TPSA (square Angstrom) |
90.15 |
Lipophilicity
| iLOGP |
1.51 |
| XLOGP3 |
0.72 |
| WLOGP |
1.52 |
| MLOGP |
0.79 |
| Silicos-IT LOGP |
1.47 |
| Consensus LOGP |
1.20 |
Water Solubility
| ESOL |
|
| LogS |
-2.37 |
Solubility(mg/ml) |
1.16E+00 |
Solubility(mol/l) |
4.25E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.19 |
Solubility(mg/ml) |
1.76E+00 |
Solubility(mol/l) |
6.43E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.72 |
Solubility(mg/ml) |
5.19E-01 |
Solubility(mol/l) |
1.89E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.46 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.39 |
