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2-Oxoglutaric acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 2-Oxoglutaric acid
IUPAC Name: 2-oxopentanedioic acid
Molecular Formula: C5H6O5
SMILES: C(CC(=O)O)C(=O)C(=O)O
Inchi: 1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
Inchi Key: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Cas No: 328-50-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 51
Zinc: ZINC1532519
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.10
Mass (g/mol) 146.022
Molar Refractivity 29.89
Net Charge -2
HBD 2
HBA 5
Rt Bonds 4
Rings
TPSA 91.67
Hetero Atoms 5
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 114.00 to 116.00
Boiling Point (°C@760.00mm Hg) 323.00 
Vapor Pressure (mmHg@25.00 °C) 0.00001
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP -0.495
iLOGP -0.09
XLOGP3 -0.90
WLOGP -0.50
MLOGP -1.06
ESOL Log S 0.09
ESOL Solubility (mg/ml) 178
ESOL Solubility (mol/l) 1.22
ESOL Class: esol_class Highly soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 41.9
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw 0.64
Silicos-IT Solubility (mg/ml) 632
Silicos-IT Solubility (mol/l) 4.33
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.83
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.16
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.137
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