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Ethyl maltol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl maltol
IUPAC Name: 2-ethyl-3-hydroxypyran-4-one
Molecular Formula: C7H8O3
SMILES: CCC1=C(C(=O)C=CO1)O
Inchi: 1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
Inchi Key: YIKYNHJUKRTCJL-UHFFFAOYSA-N
Cas No: 4940-11--8

Functional Group

Esters
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 21059
Zinc: ZINC395594
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.14
Mass (g/mol) 140.047
Molar Refractivity 36.77
Net Charge
HBD 1
HBA 3
Rt Bonds 1
Rings 1
TPSA 50.44
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 89.00 to 93.00
Boiling Point (°C@760.00mm Hg) 289.00 to 290.00
Vapor Pressure (mmHg@25.00 °C) 0.00022
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 0.908
iLOGP 1.71
XLOGP3 0.63
WLOGP 0.91
MLOGP -0.48
ESOL Log S -1.48
ESOL Solubility (mg/ml) 4.6
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -1.26
Ali Solubility (mg/ml) 7.63
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -2.12
Silicos-IT Solubility (mg/ml) 1.05
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.664
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.236
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