2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
| Common Name: |
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
| IUPAC Name: |
2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
| Molecular Formula: |
C11H14O4 |
| SMILES: |
CC1COC(O1)C2=CC(=C(C=C2)O)OC |
| Inchi: |
1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3 |
| Inchi Key: |
RFGCVZIIIHRESZ-UHFFFAOYSA-N |
| Cas No: |
68527-74-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.23 |
| Mass (g/mol) |
210.089 |
| Molar Refractivity |
54.40 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
47.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
154.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000072 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.45 |
| LogP |
1.835 |
| iLOGP |
2.42 |
| XLOGP3 |
1.38 |
| WLOGP |
1.51 |
| MLOGP |
0.94 |
| ESOL Log S |
-2.18 |
| ESOL Solubility (mg/ml) |
1.4 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.99 |
| Ali Solubility (mg/ml) |
2.15 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.19 |
| Silicos-IT Solubility (mg/ml) |
1.34 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.60 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.642 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.771 |
| 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 |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
