cis-10-Heptadecenoic acid
IUPAC name: (Z)-heptadec-10-enoic acid
CAS Number: 29743-97-3
Class: Fatty acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 26 |
เห็ดข้าวตอก |
- |
Termitomyces microcarpus (Berk. & Br.) |
Lyophyllaceae |
2D Structure
Compound Properties
SMILES
CCCCCC/C=C\CCCCCCCCC(=O)O
Physicochemical Properties
| Formula |
C17H32O2 |
| Molecular wieght(g/mol) |
268.43 |
| Num. of Heavy atoms |
19 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
14 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
85.13 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
3.90 |
| XLOGP3 |
7.10 |
| WLOGP |
5.72 |
| MLOGP |
4.33 |
| Silicos-IT LOGP |
5.51 |
| Consensus LOGP |
5.31 |
Water Solubility
| ESOL |
|
| LogS |
-5.05 |
Solubility(mg/ml) |
2.37E-03 |
Solubility(mol/l) |
8.85E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-7.70 |
Solubility(mg/ml) |
5.33E-06 |
Solubility(mol/l) |
1.99E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.99 |
Solubility(mg/ml) |
2.72E-03 |
Solubility(mol/l) |
1.01E-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) |
-2.90 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| 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 |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
2.96 |
