Emodin
IUPAC NAme: -
CAS Number: 518-82-1
Class: -
Plants contain this compound
3 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 28 |
ขี้เหล็ก |
- |
Senna siamea (Lam.) H.S.Irwin & Barneby |
Caesalpiniaceae |
| 28 |
ขี้เหล็ก |
- |
Senna siamea (Lam.) H.S.Irwin & Barneby |
Fabaceae |
| 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
CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C=C1C2=O
Physicochemical Properties
| Formula |
C15H10O5 |
| Molecular wieght(g/mol) |
270.24 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.07 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
70.78 |
| TPSA (square Angstrom) |
94.83 |
Lipophilicity
| iLOGP |
1.81 |
| XLOGP3 |
2.72 |
| WLOGP |
1.89 |
| MLOGP |
0.36 |
| Silicos-IT LOGP |
2.55 |
| Consensus LOGP |
1.87 |
Water Solubility
| ESOL |
|
| LogS |
-3.67 |
Solubility(mg/ml) |
5.74E-02 |
Solubility(mol/l) |
2.12E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.37 |
Solubility(mg/ml) |
1.17E-02 |
Solubility(mol/l) |
4.31E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.91 |
Solubility(mg/ml) |
3.36E-02 |
Solubility(mol/l) |
1.24E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.02 |
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 |
1 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
2.57 |
