(,6E)-3,7-Dimethyl-2,6-octadienyl cinnamate
| Common Name: |
(,6E)-3,7-Dimethyl-2,6-octadienyl cinnamate |
| IUPAC Name: |
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate |
| Molecular Formula: |
C19H24O2 |
| SMILES: |
CC(=CCCC(=CCOC(=O)C=CC1=CC=CC=C1)C)C |
| Inchi: |
1S/C19H24O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-14H,7,9,15H2,1-3H3/b13-12+,17-14+ |
| Inchi Key: |
JCWXWRIQSPDSKY-MIFVOYFBSA-N |
| Cas No: |
71605-84-0 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
284.39 |
| Mass (g/mol) |
284.178 |
| Molar Refractivity |
89.75 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
384.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.00263 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.32 |
| LogP |
4.936 |
| iLOGP |
4.14 |
| XLOGP3 |
5.56 |
| WLOGP |
4.83 |
| MLOGP |
4.36 |
| ESOL Log S |
-4.79 |
| ESOL Solubility (mg/ml) |
0.005 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.87 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.73 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.09 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.789 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.971 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
