Methyl pentacosanoate
IUPAC NAme: -
CAS Number: 55373-89-2
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
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Physicochemical Properties
| Formula |
C26H52O2 |
| Molecular wieght(g/mol) |
396.69 |
| Num. of Heavy atoms |
28 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.96 |
| Num. of Rotatable bonds |
24 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
128.38 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
6.83 |
| XLOGP3 |
11.82 |
| WLOGP |
9.15 |
| MLOGP |
6.41 |
| Silicos-IT LOGP |
9.80 |
| Consensus LOGP |
8.80 |
Water Solubility
| ESOL |
|
| LogS |
-8.16 |
Solubility(mg/ml) |
2.73E-06 |
Solubility(mol/l) |
6.89E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-12.37 |
Solubility(mg/ml) |
1.70E-10 |
Solubility(mol/l) |
4.27E-13 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.58 |
Solubility(mg/ml) |
1.05E-07 |
Solubility(mol/l) |
2.64E-10 |
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) |
-0.33 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.60 |
