Benzeneacetic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
| Common Name: |
Benzeneacetic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester |
| IUPAC Name: |
3,7-dimethylocta-2,6-dienyl 2-phenylacetate |
| Molecular Formula: |
C18H24O2 |
| SMILES: |
CC(=CCCC(=CCOC(=O)CC1=CC=CC=C1)C)C |
| Inchi: |
1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3 |
| Inchi Key: |
UXAIJXIHZDZMSK-UHFFFAOYSA-N |
| Cas No: |
71648-43-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
272.38 |
| Mass (g/mol) |
272.178 |
| Molar Refractivity |
84.62 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
307.00 to 308.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000006 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.39 |
| LogP |
4.465 |
| iLOGP |
3.36 |
| XLOGP3 |
5.63 |
| WLOGP |
4.47 |
| MLOGP |
4.21 |
| ESOL Log S |
-4.77 |
| ESOL Solubility (mg/ml) |
0.005 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.95 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.05 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-3.96 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.84 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.702 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| 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 |
