Rhein
IUPAC NAme: -
CAS Number: 478-43-3
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 35 |
ชุมเห็ดเทศ |
- |
Cassia alata (L.) Roxb. |
Fabaceae |
| 35 |
ชุมเห็ดเทศ |
- |
Cassia alata (L.) Roxb. |
Leguminosae-Caesalpinioideae |
| 36 |
ชุมเห็ดไทย |
- |
Senna tora (L.) Roxb. |
Fabaceae |
2D Structure
Compound Properties
Smile
OC(=O)C1=CC(O)=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C1
Physicochemical Properties
| Formula |
C15H8O6 |
| Molecular wieght(g/mol) |
284.22 |
| Num. of Heavy atoms |
21 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
70.75 |
| TPSA (square Angstrom) |
111.90 |
Lipophilicity
| iLOGP |
1.37 |
| XLOGP3 |
2.23 |
| WLOGP |
1.57 |
| MLOGP |
0.29 |
| Silicos-IT LOGP |
1.96 |
| Consensus LOGP |
1.48 |
Water Solubility
| ESOL |
|
| LogS |
-3.36 |
Solubility(mg/ml) |
1.23E-01 |
Solubility(mol/l) |
4.33E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.22 |
Solubility(mg/ml) |
1.73E-02 |
Solubility(mol/l) |
6.09E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.46 |
Solubility(mg/ml) |
9.79E-02 |
Solubility(mol/l) |
3.44E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.45 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.58 |
