Gloriosine
IUPAC NAme: -
CAS Number: 12/3/7411
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
ดองดึง |
- |
Gloriosa superba L. |
Colchicaceae |
2D Structure
Compound Properties
Smile
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC=O
Physicochemical Properties
| Formula |
C21H23NO6 |
| Molecular wieght(g/mol) |
385.41 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
13 |
| Fraction Csp3 |
0.33 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
104.94 |
| TPSA (square Angstrom) |
83.09 |
Lipophilicity
| iLOGP |
2.83 |
| XLOGP3 |
1.04 |
| WLOGP |
2.16 |
| MLOGP |
1.21 |
| Silicos-IT LOGP |
3.66 |
| Consensus LOGP |
2.18 |
Water Solubility
| ESOL |
|
| LogS |
-2.83 |
Solubility(mg/ml) |
5.67E-01 |
Solubility(mol/l) |
1.47E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.38 |
Solubility(mg/ml) |
1.62E+00 |
Solubility(mol/l) |
4.21E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-6.28 |
Solubility(mg/ml) |
2.00E-04 |
Solubility(mol/l) |
5.20E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-7.91 |
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 |
1 |
| Synthetic Accessibility |
3.78 |
