Myricetin
IUPAC NAme: -
CAS Number: 529-44-2
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
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C(O)=C1
Physicochemical Properties
| Formula |
C15H10O8 |
| Molecular wieght(g/mol) |
318.24 |
| Num. of Heavy atoms |
23 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
80.06 |
| TPSA (square Angstrom) |
151.59 |
Lipophilicity
| iLOGP |
1.08 |
| XLOGP3 |
1.18 |
| WLOGP |
1.69 |
| MLOGP |
-1.08 |
| Silicos-IT LOGP |
1.06 |
| Consensus LOGP |
0.79 |
Water Solubility
| ESOL |
|
| LogS |
-3.01 |
Solubility(mg/ml) |
3.14E-01 |
Solubility(mol/l) |
9.88E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.96 |
Solubility(mg/ml) |
3.50E-02 |
Solubility(mol/l) |
1.10E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.66 |
Solubility(mg/ml) |
6.98E-01 |
Solubility(mol/l) |
2.19E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-7.40 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.27 |
