2-Methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol
| Common Name: |
2-Methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol |
| IUPAC Name: |
2-methoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol |
| Molecular Formula: |
C14H20O4 |
| SMILES: |
CC1CC(OC(O1)C2=CC(=C(C=C2)O)OC)(C)C |
| Inchi: |
1S/C14H20O4/c1-9-8-14(2,3)18-13(17-9)10-5-6-11(15)12(7-10)16-4/h5-7,9,13,15H,8H2,1-4H3 |
| Inchi Key: |
CIOMDFVGRMKKNB-UHFFFAOYSA-N |
| Cas No: |
52514-66-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
252.31 |
| Mass (g/mol) |
252.136 |
| Molar Refractivity |
68.86 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
47.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
358.00 to 359.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000012 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.57 |
| LogP |
3.003 |
| iLOGP |
3.04 |
| XLOGP3 |
2.35 |
| WLOGP |
2.68 |
| MLOGP |
1.76 |
| ESOL Log S |
-3.00 |
| ESOL Solubility (mg/ml) |
0.253 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.00 |
| Ali Solubility (mg/ml) |
0.26 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.23 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-6.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.73 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.986 |
| 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 |
