14,15-Dehydrocrepenynic acid
IUPAC name: (9,14)-octadeca-9,14-dien-12-ynoic acid
CAS Number: CID_14427322
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 30 |
เห็ดมันปู |
Chanterelle |
Cantharellus cibarius Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
CCC/C=C/C#CC/C=C/CCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C18H28O2 |
| Molecular wieght(g/mol) |
276.41 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.61 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
87.63 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.18 |
| XLOGP3 |
6.29 |
| WLOGP |
5.19 |
| MLOGP |
4.38 |
| Silicos-IT LOGP |
5.44 |
| Consensus LOGP |
5.10 |
Water Solubility
| ESOL |
|
| LogS |
-4.79 |
Solubility(mg/ml) |
4.48E-03 |
Solubility(mol/l) |
1.62E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.86 |
Solubility(mg/ml) |
3.80E-05 |
Solubility(mol/l) |
1.38E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-3.95 |
Solubility(mg/ml) |
3.10E-02 |
Solubility(mol/l) |
1.12E-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) |
-3.52 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
3.87 |
