Rutin
IUPAC NAme: -
CAS Number: 153-18-4
Class: -
Plants contain this compound
3 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 7 |
กระเทียม |
- |
Allium sativum L. |
Amaryllidaceae |
| 48 |
ตีนเป็ดฝรั่ง |
- |
Crescentia alata HBK |
Bignoniaceae |
| 60 |
ผักคาวทอง |
- |
Houttuynia cordata Thunb. |
Saururaceae |
2D Structure
Compound Properties
Smile
OC(=O)C1=CC(O)=C(O)C(O)=C1
Physicochemical Properties
| Formula |
C27H30O16 |
| Molecular wieght(g/mol) |
610.52 |
| Num. of Heavy atoms |
43 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.44 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
16 |
| Num. of H-bonds donors |
10 |
| Molar Refractivity |
141.38 |
| TPSA (square Angstrom) |
269.43 |
Lipophilicity
| iLOGP |
0.46 |
| XLOGP3 |
-0.33 |
| WLOGP |
-1.69 |
| MLOGP |
-3.89 |
| Silicos-IT LOGP |
-2.11 |
| Consensus LOGP |
-1.51 |
Water Solubility
| ESOL |
|
| LogS |
-3.30 |
Solubility(mg/ml) |
3.08E-01 |
Solubility(mol/l) |
5.05E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.87 |
Solubility(mg/ml) |
8.30E-03 |
Solubility(mol/l) |
1.36E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-0.29 |
Solubility(mg/ml) |
3.15E+02 |
Solubility(mol/l) |
5.15E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-10.26 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
4 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.52 |
