(2S)-2-Hydroxybutanedioic acid
| Common Name: | (2S)-2-Hydroxybutanedioic acid |
| IUPAC Name: | (2S)-2-hydroxybutanedioic acid |
| Molecular Formula: | C4H6O5 |
| SMILES: | C([C@@H](C(=O)O)O)C(=O)O |
| Inchi: | 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 |
| Inchi Key: | BJEPYKJPYRNKOW-REOHCLBHSA-N |
| Cas No: | 97-67-6 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 4 |
|---|
| Veber Violations | 0 |
|---|
| Egan Violations | 0 |
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| Muegge Violations | 2 |
|---|
| Name | Value |
|---|
| Molecular Weight (g/mol) | 134.09 |
|---|
| Mass (g/mol) | 134.022 |
|---|
| Molar Refractivity | 26.05 |
|---|
| Net Charge | -2 |
|---|
| HBD | 3 |
|---|
| HBA | 5 |
|---|
| Rt Bonds | 3 |
|---|
| Rings | |
|---|
| TPSA | 94.83 |
|---|
| Hetero Atoms | 5 |
|---|
| Heavy Atoms | 9 |
|---|
| Aromatic Heavy Atoms | 0 |
|---|
| Melting Point (°C) | 99.00 to 100.00 |
|---|
| Boiling Point (°C@760.00mm Hg) | 140.00 |
|---|
| Vapor Pressure (mmHg@25.00 °C) | |
|---|
| Vapor Density (Air =1) | |
|---|
| Fraction Csp3 | 0.50 |
|---|
| LogP | -1.093 |
|---|
| iLOGP | -0.01 |
|---|
| XLOGP3 | -1.26 |
|---|
| WLOGP | -1.09 |
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| MLOGP | -1.37 |
|---|
| ESOL Log S | 0.32 |
|---|
| ESOL Solubility (mg/ml) | 280 |
|---|
| ESOL Solubility (mol/l) | 2.09 |
|---|
| ESOL Class: esol_class | Highly soluble |
|---|
| Ali Log S | -0.24 |
|---|
| Ali Solubility (mg/ml) | 78 |
|---|
| Ali Solubility (mol/l) | 0.58 |
|---|
| Ali Class | Very soluble |
|---|
| Silicos-IT LogSw | 1.53 |
|---|
| Silicos-IT Solubility (mg/ml) | 4510 |
|---|
| Silicos-IT Solubility (mol/l) | 33.7 |
|---|
| Silicos-IT Class | Soluble |
|---|
| Name | Value |
|---|
| GI Absorption | High |
|---|
| BBB Permeable | 0 |
|---|
| PgP Substrate | 0 |
|---|
| Log Kp (cm/s) | -8.01 |
|---|
| Bioavailability Score | 0.56 |
|---|
| Caco2 | 0 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 0.233 |
|---|
| CYP1A2 Inhibitor | 0 |
|---|
| CYP2C19 Inhibitor | 0 |
|---|
| CYP2C9 Inhibitor | 0 |
|---|
| CYP2D6 inhibitor | 0 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 0 |
|---|
| Acute Oral Toxicity | 0.844 |
|---|
| 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 |
|---|
