Taraxasterol
IUPAC NAme: -
CAS Number: 1059-14-9
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@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]
Physicochemical Properties
| Formula |
C30H50O |
| Molecular wieght(g/mol) |
426.72 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
135.14 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
4.67 |
| XLOGP3 |
9.13 |
| WLOGP |
8.02 |
| MLOGP |
6.92 |
| Silicos-IT LOGP |
6.81 |
| Consensus LOGP |
7.11 |
Water Solubility
| ESOL |
|
| LogS |
-8.24 |
Solubility(mg/ml) |
2.47E-06 |
Solubility(mol/l) |
5.79E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.45 |
Solubility(mg/ml) |
1.51E-07 |
Solubility(mol/l) |
3.55E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.96 |
Solubility(mg/ml) |
4.65E-05 |
Solubility(mol/l) |
1.09E-07 |
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) |
-2.42 |
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 |
5.40 |
