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L-Pyroglutamic acid

Odors

Receptor Interaction

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

General Information

Common Name: L-Pyroglutamic acid
IUPAC Name: (2S)-5-oxopyrrolidine-2-carboxylic acid
Molecular Formula: C5H7NO3
SMILES: C1CC(=O)NC1C(=O)O
Inchi: 1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
Inchi Key: ODHCTXKNWHHXJC-VKHMYHEASA-N
Cas No: 98-79-3

Functional Group

Acid
Ketones

Drug Likeness

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

Cross References

PubChem: 7405
Zinc: ZINC3598263
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 129.11
Mass (g/mol) 129.043
Molar Refractivity 32.72
Net Charge -1
HBD 2
HBA 3
Rt Bonds 1
Rings 1
TPSA 66.40
Hetero Atoms 4
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 184.00 to 185.00
Boiling Point (°C@760.00mm Hg) 453.13
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP -0.65
iLOGP 0.51
XLOGP3 -0.77
WLOGP -1.03
MLOGP -0.93
ESOL Log S -0.09
ESOL Solubility (mg/ml) 105
ESOL Solubility (mol/l) 0.814
ESOL Class: esol_class Very soluble
Ali Log S -0.15
Ali Solubility (mg/ml) 92.1
Ali Solubility (mol/l) 0.71
Ali Class Very soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 119
Silicos-IT Solubility (mol/l) 0.92
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.63
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.556
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.598
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