Alepric acid
IUPAC NAme: -
CAS Number: 2519-24-6
Class: -
Plants contain this compound
1 plants
| HerbID |
Thai name |
Common name |
Scientific name |
Family |
| 8 |
กระเบาใหญ่ |
- |
Hydnocarpus anthelminthicus Pierre ex Laness. |
Achariaceae |
2D Structure
Compound Properties
Smile
OC(=O)CCCCCCCCC1CCC=C1
Physicochemical Properties
| Formula |
C14H24O2 |
| Molecular wieght(g/mol) |
224.34 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.79 |
| Num. of Rotatable bonds |
9 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
68.60 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
3.00 |
| XLOGP3 |
4.82 |
| WLOGP |
4.16 |
| MLOGP |
3.19 |
| Silicos-IT LOGP |
3.56 |
| Consensus LOGP |
3.75 |
Water Solubility
| ESOL |
|
| LogS |
-3.67 |
Solubility(mg/ml) |
4.76E-02 |
Solubility(mol/l) |
2.12E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-5.34 |
Solubility(mg/ml) |
1.03E-03 |
Solubility(mol/l) |
4.61E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.19 |
Solubility(mg/ml) |
1.45E-01 |
Solubility(mol/l) |
6.47E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.25 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.44 |
