2,4-Hexadienol monopropionate
| Common Name: |
2,4-Hexadienol monopropionate |
| IUPAC Name: |
[(2Z,4E)-hexa-2,4-dienyl] propanoate |
| Molecular Formula: |
C9H14O2 |
| SMILES: |
CCC(=O)OCC=CC=CC |
| Inchi: |
1S/C9H14O2/c1-3-5-6-7-8-11-9(10)4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6- |
| Inchi Key: |
ZVBREIRNEOXCKQ-WZWXSLMZSA-N |
| Cas No: |
16491-25-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
154.21 |
| Mass (g/mol) |
154.099 |
| Molar Refractivity |
45.71 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
75.00 @ 15.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.223 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.44 |
| LogP |
2.072 |
| iLOGP |
2.72 |
| XLOGP3 |
2.11 |
| WLOGP |
2.07 |
| MLOGP |
2.07 |
| ESOL Log S |
-1.80 |
| ESOL Solubility (mg/ml) |
2.47 |
| ESOL Solubility (mol/l) |
0.016 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.29 |
| Ali Solubility (mg/ml) |
0.79 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.32 |
| Silicos-IT Solubility (mg/ml) |
7.43 |
| Silicos-IT Solubility (mol/l) |
0.05 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.74 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.716 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.475 |
| 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 |
