4-Octen-1-ol, acetate, (Z)-
| Common Name: |
4-Octen-1-ol, acetate, (Z)- |
| IUPAC Name: |
acetic acid;oct-4-en-1-ol |
| Molecular Formula: |
C10H20O3 |
| SMILES: |
CCCC=CCCCO.CC(=O)O |
| Inchi: |
1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h4-5,9H,2-3,6-8H2,1H3;1H3,(H,3,4) |
| Inchi Key: |
YQNHMIPMHHZZEX-UHFFFAOYSA-N |
| Cas No: |
105450-79-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.26 |
| Mass (g/mol) |
188.141 |
| Molar Refractivity |
54.76 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
57.53 |
| Hetero Atoms |
|
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
184.00 to 185.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.741 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.70 |
| LogP |
|
| iLOGP |
3.03 |
| XLOGP3 |
2.00 |
| WLOGP |
2.21 |
| MLOGP |
1.59 |
| ESOL Log S |
-1.94 |
| ESOL Solubility (mg/ml) |
2.18 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.83 |
| Ali Solubility (mg/ml) |
0.28 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.77 |
| Silicos-IT Solubility (mg/ml) |
3.23 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.03 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.689 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.742 |
| 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 |
