Ethyl vanillin beta-D-glucopyranoside
| Common Name: |
Ethyl vanillin beta-D-glucopyranoside |
| IUPAC Name: |
3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| Molecular Formula: |
C7H14OS |
| SMILES: |
CCOC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O |
| Inchi: |
1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1 |
| Inchi Key: |
SWESETWDPGZBCR-UXXRCYHCSA-N |
| Cas No: |
122397-96-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
146.25 |
| Mass (g/mol) |
328.116 |
| Molar Refractivity |
43.93 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
55.87 |
| Hetero Atoms |
8 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
199.00 to 200.00 |
| Boiling Point (°C@760.00mm Hg) |
578.13 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
-0.924 |
| iLOGP |
2.01 |
| XLOGP3 |
1.31 |
| WLOGP |
2.06 |
| MLOGP |
1.74 |
| ESOL Log S |
-1.37 |
| ESOL Solubility (mg/ml) |
6.18 |
| ESOL Solubility (mol/l) |
0.042 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.08 |
| Ali Solubility (mg/ml) |
1.21 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.94 |
| Silicos-IT Solubility (mg/ml) |
1.69 |
| 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) |
-6.26 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.874 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.411 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
