Ethene, homopolymer, oxidized
| Common Name: |
Ethene, homopolymer, oxidized |
| IUPAC Name: |
6-hydroxy-5-methyl-4,11-dioxoundecanoic acid |
| Molecular Formula: |
C12H20O5 |
| SMILES: |
CC(C(CCCCC=O)O)C(=O)CCC(=O)O |
| Inchi: |
1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17) |
| Inchi Key: |
AZUZXOSWBOBCJY-UHFFFAOYSA-N |
| Cas No: |
68441-17-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
244.28 |
| Mass (g/mol) |
244.131 |
| Molar Refractivity |
63.13 |
| Net Charge |
|
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
10 |
| Rings |
|
| TPSA |
91.67 |
| Hetero Atoms |
|
| Heavy Atoms |
17 |
| 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 |
0.75 |
| LogP |
|
| iLOGP |
1.57 |
| XLOGP3 |
-0.23 |
| WLOGP |
1.18 |
| MLOGP |
0.39 |
| ESOL Log S |
-0.55 |
| ESOL Solubility (mg/ml) |
68.9 |
| ESOL Solubility (mol/l) |
0.282 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.24 |
| Ali Solubility (mg/ml) |
14.1 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.50 |
| Silicos-IT Solubility (mg/ml) |
7.8 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.95 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.574 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.729 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| 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 |
