Dioscorine
IUPAC NAme: -
CAS Number: 3329-91-7
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@]12CC[C@]([H])(CN1C)[C@]1(CC(C)=CC(=O)O1)C2
Physicochemical Properties
| Formula |
C13H19NO2 |
| Molecular wieght(g/mol) |
221.30 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
65.92 |
| TPSA (square Angstrom) |
29.54 |
Lipophilicity
| iLOGP |
2.45 |
| XLOGP3 |
1.46 |
| WLOGP |
1.35 |
| MLOGP |
2.04 |
| Silicos-IT LOGP |
1.81 |
| Consensus LOGP |
1.82 |
Water Solubility
| ESOL |
|
| LogS |
-2.13 |
Solubility(mg/ml) |
1.63E+00 |
Solubility(mol/l) |
7.38E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-1.69 |
Solubility(mg/ml) |
4.55E+00 |
Solubility(mol/l) |
2.06E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-1.95 |
Solubility(mg/ml) |
2.46E+00 |
Solubility(mol/l) |
1.11E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.61 |
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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
4.94 |
