1,3-Dihydroxyacetone dimer
| Common Name: |
1,3-Dihydroxyacetone dimer |
| IUPAC Name: |
2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol |
| Molecular Formula: |
C8H8O2 |
| SMILES: |
C1C(OCC(O1)(CO)O)(CO)O |
| Inchi: |
1S/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2 |
| Inchi Key: |
KEQUNHIAUQQPAC-UHFFFAOYSA-N |
| Cas No: |
62147-49-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.15 |
| Mass (g/mol) |
180.063 |
| Molar Refractivity |
37.94 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
6 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
75.00 to 80.00 |
| Boiling Point (°C@760.00mm Hg) |
448.00 to 449.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
-2.605 |
| iLOGP |
1.87 |
| XLOGP3 |
1.49 |
| WLOGP |
1.61 |
| MLOGP |
1.93 |
| ESOL Log S |
-1.93 |
| ESOL Solubility (mg/ml) |
1.58 |
| ESOL Solubility (mol/l) |
0.012 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.65 |
| Ali Solubility (mg/ml) |
3.05 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.44 |
| Silicos-IT Solubility (mg/ml) |
0.49 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.07 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.479 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.572 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
