(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal
| Common Name: |
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal |
| IUPAC Name: |
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal |
| Molecular Formula: |
C6H12O5 |
| SMILES: |
C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O |
| Inchi: |
1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 |
| Inchi Key: |
PNNNRSAQSRJVSB-BXKVDMCESA-N |
| Cas No: |
3615-41-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
164.16 |
| Mass (g/mol) |
164.069 |
| Molar Refractivity |
35.80 |
| Net Charge |
|
| HBD |
4 |
| HBA |
5 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
97.99 |
| Hetero Atoms |
|
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
122 |
| Boiling Point (°C@760.00mm Hg) |
398.00 to 399.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
|
| iLOGP |
0.47 |
| XLOGP3 |
-2.38 |
| WLOGP |
-2.35 |
| MLOGP |
-2.10 |
| ESOL Log S |
0.91 |
| ESOL Solubility (mg/ml) |
1320 |
| ESOL Solubility (mol/l) |
8.05 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.86 |
| Ali Solubility (mg/ml) |
1190 |
| Ali Solubility (mol/l) |
7.26 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.90 |
| Silicos-IT Solubility (mg/ml) |
13000 |
| Silicos-IT Solubility (mol/l) |
79.3 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.789 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.259 |
| 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 |
