Carboxymethylcellulose sodium
| Common Name: |
Carboxymethylcellulose sodium |
| IUPAC Name: |
carboxymethyl cellulose |
| Molecular Formula: |
C8H16NaO8 |
| SMILES: |
CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O.[Na] |
| Inchi: |
1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4); |
| Inchi Key: |
DPXJVFZANSGRMM-UHFFFAOYSA-N |
| Cas No: |
9004-32-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
263.20 |
| Mass (g/mol) |
263.074 |
| Molar Refractivity |
50.46 |
| Net Charge |
|
| HBD |
6 |
| HBA |
8 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
155.52 |
| Hetero Atoms |
|
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
525.00 to 528.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
|
| iLOGP |
-8.28 |
| XLOGP3 |
-3.15 |
| WLOGP |
-3.29 |
| MLOGP |
-3.11 |
| ESOL Log S |
0.84 |
| ESOL Solubility (mg/ml) |
1830 |
| ESOL Solubility (mol/l) |
6.96 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.45 |
| Ali Solubility (mg/ml) |
745 |
| Ali Solubility (mol/l) |
2.83 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
2.45 |
| Silicos-IT Solubility (mg/ml) |
73800 |
| Silicos-IT Solubility (mol/l) |
281 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-10.14 |
| Bioavailability Score |
0.11 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.217 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.777 |
| 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 |
