(2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal
| Common Name: |
(2R,3R,4R)-2,3,4,5-Tetrahydroxypentanal |
| IUPAC Name: |
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal |
| Molecular Formula: |
C5H10O5 |
| SMILES: |
C([C@H]([C@H]([C@H](C=O)O)O)O)O |
| Inchi: |
1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 |
| Inchi Key: |
PYMYPHUHKUWMLA-LMVFSUKVSA-N |
| Cas No: |
50-69-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
321.45 |
| Mass (g/mol) |
150.053 |
| Molar Refractivity |
91.10 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
15 |
| Rings |
|
| TPSA |
57.53 |
| Hetero Atoms |
|
| Heavy Atoms |
22 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
98.5 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
0.000000000197 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.83 |
| LogP |
-2.3 |
| iLOGP |
-5.32 |
| XLOGP3 |
6.13 |
| WLOGP |
5.08 |
| MLOGP |
3.69 |
| ESOL Log S |
-4.70 |
| ESOL Solubility (mg/ml) |
0.006 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.12 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.46 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-3.91 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.054 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.204 |
| 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 |
