Dioscin
IUPAC NAme: -
CAS Number: 19057-60-4
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 20 |
กลอย |
- |
Dioscorea hispida Dennst. |
Dioscoreaceae |
2D Structure
Compound Properties
Smile
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Physicochemical Properties
| Formula |
C45H72O16 |
| Molecular wieght(g/mol) |
869.04 |
| Num. of Heavy atoms |
61 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.96 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
16 |
| Num. of H-bonds donors |
8 |
| Molar Refractivity |
216.42 |
| TPSA (square Angstrom) |
235.68 |
Lipophilicity
| iLOGP |
5.16 |
| XLOGP3 |
1.34 |
| WLOGP |
1.24 |
| MLOGP |
-0.73 |
| Silicos-IT LOGP |
-0.88 |
| Consensus LOGP |
1.23 |
Water Solubility
| ESOL |
|
| LogS |
-5.61 |
Solubility(mg/ml) |
2.13E-03 |
Solubility(mol/l) |
2.45E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.89 |
Solubility(mg/ml) |
1.12E-03 |
Solubility(mol/l) |
1.29E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-0.17 |
Solubility(mg/ml) |
5.84E+02 |
Solubility(mol/l) |
6.71E-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) |
-10.65 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
5 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
10.00 |
