4-Allyl-2,6-dimethoxyphenol
| Common Name: |
4-Allyl-2,6-dimethoxyphenol |
| IUPAC Name: |
2,6-dimethoxy-4-prop-2-enylphenol |
| Molecular Formula: |
C11H14O3 |
| SMILES: |
COC1=CC(=CC(=C1O)OC)CC=C |
| Inchi: |
1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 |
| Inchi Key: |
FWMPKHMKIJDEMJ-UHFFFAOYSA-N |
| Cas No: |
6627-88-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
194.23 |
| Mass (g/mol) |
194.094 |
| Molar Refractivity |
55.55 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
300.00 to 301.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.27 |
| LogP |
2.138 |
| iLOGP |
2.49 |
| XLOGP3 |
2.58 |
| WLOGP |
2.14 |
| MLOGP |
1.69 |
| ESOL Log S |
-2.72 |
| ESOL Solubility (mg/ml) |
0.368 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.04 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.93 |
| Silicos-IT Solubility (mg/ml) |
0.23 |
| 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) |
-5.65 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.826 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.313 |
| 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 |
