Beta-Ecdysterone
IUPAC NAme: -
CAS Number: 5289-74-7
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 6 |
ไข่เน่า |
- |
Vitex glabrata R.Br. |
Lamiaceae |
2D Structure
Compound Properties
Smile
[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O
Physicochemical Properties
| Formula |
C27H44O7 |
| Molecular wieght(g/mol) |
480.63 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.89 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
129.74 |
| TPSA (square Angstrom) |
138.45 |
Lipophilicity
| iLOGP |
2.87 |
| XLOGP3 |
0.46 |
| WLOGP |
1.85 |
| MLOGP |
1.13 |
| Silicos-IT LOGP |
2.43 |
| Consensus LOGP |
1.75 |
Water Solubility
| ESOL |
|
| LogS |
-2.78 |
Solubility(mg/ml) |
7.98E-01 |
Solubility(mol/l) |
1.66E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.94 |
Solubility(mg/ml) |
5.57E-01 |
Solubility(mol/l) |
1.16E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.33 |
Solubility(mg/ml) |
2.23E+00 |
Solubility(mol/l) |
4.65E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.91 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.36 |
