Crebanine
IUPAC NAme: -
CAS Number: 25127-29-1
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 14 |
กระท่อมเลือด |
- |
Stephania venosa (Blume.) Spreng. |
Menispermaceae |
2D Structure
Compound Properties
Smile
[H][C@@]12CC3=C(C=CC(OC)=C3OC)C3=C1C(CCN2C)=CC1=C3OCO1
Physicochemical Properties
| Formula |
C20H21NO4 |
| Molecular wieght(g/mol) |
339.39 |
| Num. of Heavy atoms |
25 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.40 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
98.02 |
| TPSA (square Angstrom) |
40.16 |
Lipophilicity
| iLOGP |
3.55 |
| XLOGP3 |
3.24 |
| WLOGP |
2.48 |
| MLOGP |
2.38 |
| Silicos-IT LOGP |
3.79 |
| Consensus LOGP |
3.09 |
Water Solubility
| ESOL |
|
| LogS |
-4.21 |
Solubility(mg/ml) |
2.10E-02 |
Solubility(mol/l) |
6.19E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-3.76 |
Solubility(mg/ml) |
5.94E-02 |
Solubility(mol/l) |
1.75E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-5.49 |
Solubility(mg/ml) |
1.11E-03 |
Solubility(mol/l) |
3.27E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.07 |
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 |
0 |
| Synthetic Accessibility |
3.84 |
