Loganin
IUPAC NAme: -
CAS Number: 18524-94-2
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 87 |
พญามูลเหล็ก |
- |
Strychnos lucida R.Br |
Strychnaceae |
2D Structure
Compound Properties
Smile
[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC
Physicochemical Properties
| Formula |
C17H26O10 |
| Molecular wieght(g/mol) |
390.38 |
| Num. of Heavy atoms |
27 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
10 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
87.37 |
| TPSA (square Angstrom) |
155.14 |
Lipophilicity
| iLOGP |
2.19 |
| XLOGP3 |
-1.39 |
| WLOGP |
-2.15 |
| MLOGP |
-2.17 |
| Silicos-IT LOGP |
-2.19 |
| Consensus LOGP |
-1.14 |
Water Solubility
| ESOL |
|
| LogS |
-1.05 |
Solubility(mg/ml) |
3.44E+01 |
Solubility(mol/l) |
8.82E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.37 |
Solubility(mg/ml) |
1.68E+01 |
Solubility(mol/l) |
4.30E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
1.92 |
Solubility(mg/ml) |
3.26E+04 |
Solubility(mol/l) |
8.36E+01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-9.67 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.77 |
