Isoquercitrin
IUPAC NAme: -
CAS Number: 482-35-9
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
OC[C@H]1C[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Physicochemical Properties
| Formula |
C22H22O11 |
| Molecular wieght(g/mol) |
462.40 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.32 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
11 |
| Num. of H-bonds donors |
8 |
| Molar Refractivity |
113.88 |
| TPSA (square Angstrom) |
201.28 |
Lipophilicity
| iLOGP |
1.54 |
| XLOGP3 |
0.96 |
| WLOGP |
0.12 |
| MLOGP |
-2.02 |
| Silicos-IT LOGP |
0.04 |
| Consensus LOGP |
0.13 |
Water Solubility
| ESOL |
|
| LogS |
-3.41 |
Solubility(mg/ml) |
1.81E-01 |
Solubility(mol/l) |
3.92E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.77 |
Solubility(mg/ml) |
7.78E-03 |
Solubility(mol/l) |
1.68E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-2.05 |
Solubility(mg/ml) |
4.10E+00 |
Solubility(mol/l) |
8.87E-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) |
-8.44 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.29 |
