Casticin
IUPAC NAme: -
CAS Number: 479-91-4
Class: -
Plants contain this compound
2 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 72 |
โกฐจุฬาลัมพา |
- |
Artemisia vulgaris L. |
Compositae |
| 72 |
โกฐจุฬาลัมพา |
- |
Artemisia vulgaris L. |
Asteraceae |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Asteraceae |
| 85 |
ผักเหี่ย |
- |
Artemisia vulgaris L. |
Compositae |
2D Structure
Compound Properties
Smile
COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(O)=C(OC)C=C1
Physicochemical Properties
| Formula |
C19H18O8 |
| Molecular wieght(g/mol) |
374.34 |
| Num. of Heavy atoms |
27 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.21 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
97.93 |
| TPSA (square Angstrom) |
107.59 |
Lipophilicity
| iLOGP |
3.44 |
| XLOGP3 |
3.12 |
| WLOGP |
2.91 |
| MLOGP |
-0.12 |
| Silicos-IT LOGP |
3.19 |
| Consensus LOGP |
2.51 |
Water Solubility
| ESOL |
|
| LogS |
-4.24 |
Solubility(mg/ml) |
2.18E-02 |
Solubility(mol/l) |
5.82E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.05 |
Solubility(mg/ml) |
3.35E-03 |
Solubility(mol/l) |
8.95E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.43 |
Solubility(mg/ml) |
1.38E-03 |
Solubility(mol/l) |
3.69E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.37 |
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 |
1 |
| Synthetic Accessibility |
3.71 |
