Chrysophanol anthrone
IUPAC NAme: -
CAS Number: 491-58-7
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 36 |
ชุมเห็ดไทย |
- |
Senna tora (L.) Roxb. |
Fabaceae |
| 36 |
ชุมเห็ดไทย |
- |
Senna tora (L.) Roxb. |
Fabaceae |
2D Structure
Compound Properties
Smile
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C2)C=CC=C1O
Physicochemical Properties
| Formula |
C15H12O3 |
| Molecular wieght(g/mol) |
240.25 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.13 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
68.34 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
2.56 |
| XLOGP3 |
3.56 |
| WLOGP |
2.54 |
| MLOGP |
1.85 |
| Silicos-IT LOGP |
3.36 |
| Consensus LOGP |
2.77 |
Water Solubility
| ESOL |
|
| LogS |
-4.07 |
Solubility(mg/ml) |
2.07E-02 |
Solubility(mol/l) |
8.60E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.45 |
Solubility(mg/ml) |
8.46E-03 |
Solubility(mol/l) |
3.52E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.60 |
Solubility(mg/ml) |
6.06E-03 |
Solubility(mol/l) |
2.52E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.24 |
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 |
2 |
| Synthetic Accessibility |
2.45 |
