Hexyl-1,1-dimethoxy-3-phenylprop-2-ene
| Common Name: |
Hexyl-1,1-dimethoxy-3-phenylprop-2-ene |
| IUPAC Name: |
1-[(E)-3,3-dimethoxyprop-1-enyl]-4-hexylbenzene |
| Molecular Formula: |
C13H18O2 |
| SMILES: |
CCCCCCC1=CC=C(C=C1)C=CC(OC)OC |
| Inchi: |
1S/C17H26O2/c1-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(18-2)19-3/h9-14,17H,4-8H2,1-3H3/b14-13+ |
| Inchi Key: |
JOGSEXPLVUGVOJ-BUHFOSPRSA-N |
| Cas No: |
29896-45-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
206.28 |
| Mass (g/mol) |
262.193 |
| Molar Refractivity |
62.74 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
362.00 to 363.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000038 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.38 |
| LogP |
4.442 |
| iLOGP |
3.14 |
| XLOGP3 |
2.93 |
| WLOGP |
2.99 |
| MLOGP |
2.72 |
| ESOL Log S |
-2.86 |
| ESOL Solubility (mg/ml) |
0.282 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.98 |
| Ali Solubility (mg/ml) |
0.22 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.61 |
| Silicos-IT Solubility (mg/ml) |
0.05 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.074 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.911 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
