Puerarin
IUPAC NAme: -
CAS Number: 3681-99-0
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 21 |
กวาวเครือ |
- |
Pueraria mirifica Airy Shaw et Suvatabandhu. |
Leguminosae |
2D Structure
Compound Properties
Smile
OC[C@H]1O[C@@H](OC2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Physicochemical Properties
| Formula |
C21H20O10 |
| Molecular wieght(g/mol) |
432.38 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.29 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
10 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
106.11 |
| TPSA (square Angstrom) |
170.05 |
Lipophilicity
| iLOGP |
1.53 |
| XLOGP3 |
0.31 |
| WLOGP |
0.05 |
| MLOGP |
-1.61 |
| Silicos-IT LOGP |
0.35 |
| Consensus LOGP |
0.13 |
Water Solubility
| ESOL |
|
| LogS |
-2.83 |
Solubility(mg/ml) |
6.34E-01 |
Solubility(mol/l) |
1.47E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.44 |
Solubility(mg/ml) |
1.56E-01 |
Solubility(mol/l) |
3.60E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.69 |
Solubility(mg/ml) |
8.77E-01 |
Solubility(mol/l) |
2.03E-03 |
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) |
-8.72 |
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 |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.10 |
