Alpha-Spinasterol acetate
IUPAC NAme: -
CAS Number: 4651-46-1
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 23 |
กุ่มน้ำ |
- |
Crateva religiosa G.Forst. |
Capparidaceae |
2D Structure
Compound Properties
Smile
[H][C@@]12CC[C@H]([C@H](C)\C=C\[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@@]2([H])C[C@H](CC[C@]12C)OC(C)=O
Physicochemical Properties
| Formula |
C31H50O2 |
| Molecular wieght(g/mol) |
454.73 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.84 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
142.49 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
5.30 |
| XLOGP3 |
8.87 |
| WLOGP |
8.37 |
| MLOGP |
6.80 |
| Silicos-IT LOGP |
7.39 |
| Consensus LOGP |
7.34 |
Water Solubility
| ESOL |
|
| LogS |
-7.79 |
Solubility(mg/ml) |
7.45E-06 |
Solubility(mol/l) |
1.64E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.31 |
Solubility(mg/ml) |
2.24E-07 |
Solubility(mol/l) |
4.92E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.08 |
Solubility(mg/ml) |
3.77E-04 |
Solubility(mol/l) |
8.30E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.78 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| 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 |
6.01 |
