2-Octenoic acid, 4-ethyl-, (2Z)-
| Common Name: |
2-Octenoic acid, 4-ethyl-, (2Z)- |
| IUPAC Name: |
(Z)-4-ethyloct-2-enoic acid |
| Molecular Formula: |
C9H16O |
| SMILES: |
CCCCC(CC)C=CC(=O)O |
| Inchi: |
1S/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/b8-7- |
| Inchi Key: |
RTSYTZNKRVDRRT-FPLPWBNLSA-N |
| Cas No: |
90464-78-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.22 |
| Mass (g/mol) |
170.131 |
| Molar Refractivity |
45.10 |
| Net Charge |
-1 |
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
271.00 to 273.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.844 |
| iLOGP |
2.43 |
| XLOGP3 |
3.15 |
| WLOGP |
2.71 |
| MLOGP |
2.28 |
| ESOL Log S |
-2.30 |
| ESOL Solubility (mg/ml) |
0.706 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.18 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.30 |
| Silicos-IT Solubility (mg/ml) |
0.7 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.948 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.212 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
