Decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane
| Common Name: |
Decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane |
| IUPAC Name: |
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane-2-carboxylate |
| Molecular Formula: |
C29H38Na10O50S9 |
| SMILES: |
decasodium;3-methoxy-6-[2-(6-methoxy-4,5-disulfonatooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfonatooxyoxan-2-yl)oxy-3,4-disulfonatooxyoxan-2-yl]oxy-4-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxyoxane-2-carboxylate |
| Inchi: |
COC1COC(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2COC(C(C2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC3COC(C(C3OS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC5COC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |
| Inchi Key: |
MSJQCBORNZDNDU-UHFFFAOYSA-D |
| Cas No: |
37319-17-8 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
4 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
5 |
| Name |
Value |
| Molecular Weight (g/mol) |
1705.06 |
| Mass (g/mol) |
1703.689 |
| Molar Refractivity |
231.72 |
| Net Charge |
|
| HBD |
|
| HBA |
50 |
| Rt Bonds |
30 |
| Rings |
|
| TPSA |
824.18 |
| Hetero Atoms |
|
| Heavy Atoms |
98 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.97 |
| LogP |
|
| iLOGP |
-235.94 |
| XLOGP3 |
-10.84 |
| WLOGP |
-3.56 |
| MLOGP |
-8.68 |
| ESOL Log S |
-1.60 |
| ESOL Solubility (mg/ml) |
42.6 |
| ESOL Solubility (mol/l) |
0.025 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-5.61 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
10.68 |
| Silicos-IT Solubility (mg/ml) |
81600000000000 |
| Silicos-IT Solubility (mol/l) |
47900000000 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-24.40 |
| Bioavailability Score |
0.17 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.451 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.313 |
| 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 |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
