Propylene glycol alginate
| Common Name: |
Propylene glycol alginate |
| IUPAC Name: |
3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid |
| Molecular Formula: |
C17H28O13 |
| SMILES: |
CC1C(C(C(OC1C(=O)OCC(C)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O |
| Inchi: |
1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24) |
| Inchi Key: |
HDSBZMRLPLPFLQ-UHFFFAOYSA-N |
| Cas No: |
9005-37-2 |
| Name |
Value |
| Lipinski Violations |
2 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
4 |
| Name |
Value |
| Molecular Weight (g/mol) |
440.40 |
| Mass (g/mol) |
440.153 |
| Molar Refractivity |
92.81 |
| Net Charge |
|
| HBD |
6 |
| HBA |
13 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
201.67 |
| Hetero Atoms |
|
| Heavy Atoms |
30 |
| 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 |
0.88 |
| LogP |
|
| iLOGP |
1.86 |
| XLOGP3 |
-2.77 |
| WLOGP |
-3.44 |
| MLOGP |
-3.21 |
| ESOL Log S |
-0.30 |
| ESOL Solubility (mg/ml) |
222 |
| ESOL Solubility (mol/l) |
0.504 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.91 |
| Ali Solubility (mg/ml) |
54 |
| Ali Solubility (mol/l) |
0.12 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
3.00 |
| Silicos-IT Solubility (mg/ml) |
438000 |
| Silicos-IT Solubility (mol/l) |
995 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-10.95 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.873 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.207 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| 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 |
