Lupinifolin
IUPAC NAme: -
CAS Number: 55890-27-2
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 33 |
ชะเอมป่า |
- |
Albizia myriophylla Benth. |
Fabaceae |
2D Structure
Compound Properties
Smile
CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)CC2)O)c1ccc(cc1)O)C
Physicochemical Properties
| Formula |
C25H28O5 |
| Molecular wieght(g/mol) |
408.49 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.40 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
117.07 |
| TPSA (square Angstrom) |
75.99 |
Lipophilicity
| iLOGP |
3.75 |
| XLOGP3 |
5.65 |
| WLOGP |
5.09 |
| MLOGP |
2.90 |
| Silicos-IT LOGP |
5.60 |
| Consensus LOGP |
4.60 |
Water Solubility
| ESOL |
|
| LogS |
-6.03 |
Solubility(mg/ml) |
3.81E-04 |
Solubility(mol/l) |
9.33E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.01 |
Solubility(mg/ml) |
3.99E-05 |
Solubility(mol/l) |
9.77E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.51 |
Solubility(mg/ml) |
1.26E-04 |
Solubility(mol/l) |
3.08E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-4.78 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
4.16 |
