2E-Tridecen-1-al
IUPAC name: (E)-tridec-2-enal
CAS Number: 7069-41-2
Class: Aldehyde
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCC/C=C/C=O
Physicochemical Properties
| Formula |
C13H24O |
| Molecular wieght(g/mol) |
196.33 |
| Num. of Heavy atoms |
14 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
10 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
64.33 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
3.35 |
| XLOGP3 |
5.31 |
| WLOGP |
4.27 |
| MLOGP |
3.43 |
| Silicos-IT LOGP |
4.46 |
| Consensus LOGP |
4.17 |
Water Solubility
| ESOL |
|
| LogS |
-3.74 |
Solubility(mg/ml) |
3.55E-02 |
Solubility(mol/l) |
1.81E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-5.42 |
Solubility(mg/ml) |
7.47E-04 |
Solubility(mol/l) |
3.80E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.95 |
Solubility(mg/ml) |
2.19E-02 |
Solubility(mol/l) |
1.11E-04 |
Class |
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) |
-3.73 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
2.71 |
