Artemisinin
IUPAC NAme: -
CAS Number: 63968-64-9
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
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(OC(=O)[C@@H]2C)O4
Physicochemical Properties
| Formula |
C15H22O5 |
| Molecular wieght(g/mol) |
282.33 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
70.38 |
| TPSA (square Angstrom) |
53.99 |
Lipophilicity
| iLOGP |
2.72 |
| XLOGP3 |
2.90 |
| WLOGP |
2.39 |
| MLOGP |
2.21 |
| Silicos-IT LOGP |
1.82 |
| Consensus LOGP |
2.41 |
Water Solubility
| ESOL |
|
| LogS |
-3.42 |
Solubility(mg/ml) |
1.08E-01 |
Solubility(mol/l) |
3.82E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.69 |
Solubility(mg/ml) |
5.71E-02 |
Solubility(mol/l) |
2.02E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.03 |
Solubility(mg/ml) |
2.61E+00 |
Solubility(mol/l) |
9.25E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.96 |
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 |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
6.13 |
