(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 |
| 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 |
| 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 |
