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Methylglyoxal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methylglyoxal
IUPAC Name: 2-oxopropanal
Molecular Formula: C3H4O2
SMILES: CC(=O)C=O
Inchi: 1S/C3H4O2/c1-3(5)2-4/h2H,1H3
Inchi Key: AIJULSRZWUXGPQ-UHFFFAOYSA-N
Cas No: 78-98-8

Functional Group

Aldehydes
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 880
Zinc: ZINC1532681
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 72.06
Mass (g/mol) 72.021
Molar Refractivity 16.93
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 72
Vapor Pressure (mmHg@25.00 °C) 120.93
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP -0.226
iLOGP 0.21
XLOGP3 -0.39
WLOGP -0.23
MLOGP -0.89
ESOL Log S 0.02
ESOL Solubility (mg/ml) 76.3
ESOL Solubility (mol/l) 1.06
ESOL Class: esol_class Highly soluble
Ali Log S 0.14
Ali Solubility (mg/ml) 98.7
Ali Solubility (mol/l) 1.37
Ali Class Highly soluble
Silicos-IT LogSw -0.03
Silicos-IT Solubility (mg/ml) 68
Silicos-IT Solubility (mol/l) 0.94
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.189
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.666
Carcinogenicity (Binary) 1
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