pentadecanoic
IUPAC name: Pentadecanoic acid
CAS Number: 1002-84-2
Class: Fatty acid
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
CCCCCCCCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C15H30O2 |
| Molecular wieght(g/mol) |
242.40 |
| Num. of Heavy atoms |
17 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
13 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
75.99 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
3.66 |
| XLOGP3 |
6.63 |
| WLOGP |
5.16 |
| MLOGP |
3.94 |
| Silicos-IT LOGP |
4.81 |
| Consensus LOGP |
4.84 |
Water Solubility
| ESOL |
|
| LogS |
-4.66 |
Solubility(mg/ml) |
5.28E-03 |
Solubility(mol/l) |
2.18E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.21 |
Solubility(mg/ml) |
1.48E-05 |
Solubility(mol/l) |
6.10E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.91 |
Solubility(mg/ml) |
2.98E-03 |
Solubility(mol/l) |
1.23E-05 |
Class |
Moderately 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) |
-3.07 |
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 |
2.20 |
