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Ethyl maltol isobutyrate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl maltol isobutyrate
IUPAC Name: (2-ethyl-4-oxopyran-3-yl) 2-methylpropanoate
Molecular Formula: C11H14O4
SMILES: CCC1=C(C(=O)C=CO1)OC(=O)C(C)C
Inchi: 1S/C11H14O4/c1-4-9-10(8(12)5-6-14-9)15-11(13)7(2)3/h5-7H,4H2,1-3H3
Inchi Key: AQLJHZDIKBDZFS-UHFFFAOYSA-N
Cas No: 852997-28-5

Functional Group

Esters
Ketones
Pyran

Drug Likeness

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

Cross References

PubChem: 71587819
Zinc: ZINC206180009
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.23
Mass (g/mol) 210.089
Molar Refractivity 55.86
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 1
TPSA 56.51
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 1.764
iLOGP 2.50
XLOGP3 1.94
WLOGP 1.76
MLOGP 0.64
ESOL Log S -2.40
ESOL Solubility (mg/ml) 0.842
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.75
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.25
Silicos-IT Solubility (mg/ml) 0.12
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) -6.20
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.728
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.2
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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