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Maltol propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Maltol propionate
IUPAC Name: (2-methyl-4-oxopyran-3-yl) propanoate
Molecular Formula: C9H10O4
SMILES: CCC(=O)OC1=C(OC=CC1=O)C
Inchi: 1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3
Inchi Key: NBKYPRRBTKRGLE-UHFFFAOYSA-N
Cas No: 68555-63-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 110543
Zinc: ZINC2384606
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.17
Mass (g/mol) 182.058
Molar Refractivity 46.25
Net Charge
HBD
HBA 4
Rt Bonds 3
Rings 1
TPSA 56.51
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 153.00 @ 1.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.000376
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.264
iLOGP 2.05
XLOGP3 0.93
WLOGP 1.26
MLOGP 0.04
ESOL Log S -1.70
ESOL Solubility (mg/ml) 3.64
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -1.70
Ali Solubility (mg/ml) 3.61
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.29
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.664
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.194
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