2,4-Octadien-1-ol, (2E,4E)-
| Common Name: |
2,4-Octadien-1-ol, (2E,4E)- |
| IUPAC Name: |
(2E,4E)-octa-2,4-dien-1-ol |
| Molecular Formula: |
C8H14O |
| SMILES: |
CCCC=CC=CCO |
| Inchi: |
1S/C8H14O/c1-2-3-4-5-6-7-8-9/h4-7,9H,2-3,8H2,1H3/b5-4+,7-6+ |
| Inchi Key: |
LMBAOEUOOJDUBP-YTXTXJHMSA-N |
| Cas No: |
18409-20-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
126.20 |
| Mass (g/mol) |
126.104 |
| Molar Refractivity |
40.78 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
20.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
198.00 to 199.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.093 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.891 |
| iLOGP |
2.32 |
| XLOGP3 |
2.04 |
| WLOGP |
1.89 |
| MLOGP |
1.97 |
| ESOL Log S |
-1.64 |
| ESOL Solubility (mg/ml) |
2.87 |
| ESOL Solubility (mol/l) |
0.023 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.09 |
| Ali Solubility (mg/ml) |
1.02 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.04 |
| Silicos-IT Solubility (mg/ml) |
11.4 |
| Silicos-IT Solubility (mol/l) |
0.09 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.62 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.419 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.892 |
| 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 |
