Lupenone
IUPAC NAme: -
CAS Number: 1617-70-5
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 39 |
ตะโกนา |
- |
Diospyros rhodocalyx Kurz |
Ebenaceae |
2D Structure
Compound Properties
Smile
[H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
Physicochemical Properties
| Formula |
C30H48O |
| Molecular wieght(g/mol) |
424.70 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.90 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
134.18 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
4.54 |
| XLOGP3 |
9.56 |
| WLOGP |
8.23 |
| MLOGP |
6.82 |
| Silicos-IT LOGP |
7.41 |
| Consensus LOGP |
7.31 |
Water Solubility
| ESOL |
|
| LogS |
-8.43 |
Solubility(mg/ml) |
1.58E-06 |
Solubility(mol/l) |
3.72E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.83 |
Solubility(mg/ml) |
6.28E-08 |
Solubility(mol/l) |
1.48E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-7.44 |
Solubility(mg/ml) |
1.54E-05 |
Solubility(mol/l) |
3.63E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.10 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
5.38 |
