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DL-Glutamic 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: DL-Glutamic acid
IUPAC Name: 2-aminopentanedioic acid
Molecular Formula: C5H9NO4
SMILES: C(CC(=O)O)C(C(=O)O)N
Inchi: 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Inchi Key: WHUUTDBJXJRKMK-UHFFFAOYSA-N
Cas No: 617-65-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 611
Zinc: ZINC895124
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 147.13
Mass (g/mol) 147.053
Molar Refractivity 32.40
Net Charge -1
HBD 3
HBA 5
Rt Bonds 4
Rings
TPSA 100.62
Hetero Atoms 5
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 199.00 
Boiling Point (°C@760.00mm Hg) 333.00 to 334.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP -0.737
iLOGP 0.41
XLOGP3 -3.69
WLOGP -0.74
MLOGP -3.18
ESOL Log S 1.84
ESOL Solubility (mg/ml) 10100
ESOL Solubility (mol/l) 68.6
ESOL Class: esol_class Highly soluble
Ali Log S 2.16
Ali Solubility (mg/ml) 21500
Ali Solubility (mol/l) 146
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1150
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.82
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.104
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.372
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