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Maltol

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Maltol
IUPAC Name: 3-hydroxy-2-methylpyran-4-one
Molecular Formula: C6H6O3
SMILES: CC1=C(C(=O)C=CO1)O
Inchi: 1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Inchi Key: XPCTZQVDEJYUGT-UHFFFAOYSA-N
Cas No: 118-71-8

Functional Group

Esters
Ketones
Phenol

Drug Likeness

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

Cross References

PubChem: 8369
Zinc: ZINC164488
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.11
Mass (g/mol) 126.032
Molar Refractivity 31.97
Net Charge
HBD 1
HBA 3
Rt Bonds 0
Rings 1
TPSA 50.44
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 159.00 to 162.00
Boiling Point (°C@760.00mm Hg) 284.7
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 0.654
iLOGP 1.47
XLOGP3 0.09
WLOGP 0.65
MLOGP -0.84
ESOL Log S -1.17
ESOL Solubility (mg/ml) 8.49
ESOL Solubility (mol/l) 0.067
ESOL Class: esol_class Very soluble
Ali Log S -0.70
Ali Solubility (mg/ml) 24.9
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -1.71
Silicos-IT Solubility (mg/ml) 2.48
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.641
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.819
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