(3Z)-Hex-3-en-1-yl methyl carbonate
| Common Name: |
(3Z)-Hex-3-en-1-yl methyl carbonate |
| IUPAC Name: |
[(Z)-hex-3-enyl] methyl carbonate |
| Molecular Formula: |
C8H14O3 |
| SMILES: |
CCC=CCCOC(=O)OC |
| Inchi: |
1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4- |
| Inchi Key: |
BLOXMGXSDAAJGX-PLNGDYQASA-N |
| Cas No: |
67633-96-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
158.19 |
| Mass (g/mol) |
158.094 |
| Molar Refractivity |
42.86 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
184.00 to 185.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.721 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.62 |
| LogP |
2.126 |
| iLOGP |
2.79 |
| XLOGP3 |
2.29 |
| WLOGP |
2.13 |
| MLOGP |
1.38 |
| ESOL Log S |
-1.87 |
| ESOL Solubility (mg/ml) |
2.15 |
| ESOL Solubility (mol/l) |
0.014 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.67 |
| Ali Solubility (mg/ml) |
0.34 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.38 |
| Silicos-IT Solubility (mg/ml) |
6.66 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.875 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.507 |
| Carcinogenicity (Binary) |
1 |
| 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 |
