2-propenoic cid, tridecyl ester
IUPAC name: tridecyl prop-2-enoate
CAS Number: 3076-04-8
Class: Ester
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCCOC(=O)C=C
Physicochemical Properties
| Formula |
C16H30O2 |
| Molecular wieght(g/mol) |
254.41 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
79.84 |
| TPSA (square Angstrom) |
26.30 |
Lipophilicity
| iLOGP |
4.43 |
| XLOGP3 |
6.71 |
| WLOGP |
5.03 |
| MLOGP |
4.09 |
| Silicos-IT LOGP |
5.39 |
| Consensus LOGP |
5.13 |
Water Solubility
| ESOL |
|
| LogS |
-4.72 |
Solubility(mg/ml) |
4.84E-03 |
Solubility(mol/l) |
1.90E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.07 |
Solubility(mg/ml) |
2.18E-05 |
Solubility(mol/l) |
8.58E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.26 |
Solubility(mg/ml) |
1.39E-03 |
Solubility(mol/l) |
5.45E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.09 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
0 |
| 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 |
2.70 |
