Tridecanoic acid
IUPAC name: tridecanoic acid
CAS Number: 638-53-9
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 3 |
เห็ดแครง |
Spit gills |
Schizophyllum commune Fr. |
Schizophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C13H26O2 |
| Molecular wieght(g/mol) |
214.34 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.92 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
66.38 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
3.21 |
| XLOGP3 |
5.57 |
| WLOGP |
4.38 |
| MLOGP |
3.42 |
| Silicos-IT LOGP |
3.94 |
| Consensus LOGP |
4.10 |
Water Solubility
| ESOL |
|
| LogS |
-3.95 |
Solubility(mg/ml) |
2.39E-02 |
Solubility(mol/l) |
1.12E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-6.11 |
Solubility(mg/ml) |
1.65E-04 |
Solubility(mol/l) |
7.68E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.10 |
Solubility(mg/ml) |
1.70E-02 |
Solubility(mol/l) |
7.93E-05 |
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) |
-3.65 |
Druglikeness
| Lipinski Num. violations |
0 |
| 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 |
0 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
1.98 |
