Miroestrol
IUPAC NAme: -
CAS Number: 2618-41-9
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 21 |
กวาวเครือ |
- |
Pueraria mirifica Airy Shaw et Suvatabandhu. |
Leguminosae |
| 50 |
ทองเครือ |
- |
Pueraria candollei Graham ex Benth. var mirifica |
Leguminosae |
2D Structure
Compound Properties
Smile
[H]O[C@@H]1[C@]2([H])C3C[C@@]1(O[H])CC(=O)[C@@]2(O[H])C1=COC2=C(C=CC(O[H])=C2)[C@@]1([H])C3(C)C
Physicochemical Properties
| Formula |
C20H22O6 |
| Molecular wieght(g/mol) |
358.39 |
| Num. of Heavy atoms |
26 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.55 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
92.18 |
| TPSA (square Angstrom) |
107.22 |
Lipophilicity
| iLOGP |
1.56 |
| XLOGP3 |
0.19 |
| WLOGP |
1.22 |
| MLOGP |
0.71 |
| Silicos-IT LOGP |
1.42 |
| Consensus LOGP |
1.02 |
Water Solubility
| ESOL |
|
| LogS |
-2.35 |
Solubility(mg/ml) |
1.59E+00 |
Solubility(mol/l) |
4.44E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.00 |
Solubility(mg/ml) |
3.58E+00 |
Solubility(mol/l) |
1.00E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.57 |
Solubility(mg/ml) |
9.62E-01 |
Solubility(mol/l) |
2.69E-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) |
-8.35 |
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 |
1 |
| Synthetic Accessibility |
5.29 |
