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Ethyl acetoacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl acetoacetate
IUPAC Name: ethyl 3-oxobutanoate
Molecular Formula: C6H10O3
SMILES: CCOC(=O)CC(=O)C
Inchi: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Inchi Key: XYIBRDXRRQCHLP-UHFFFAOYSA-N
Cas No: 141-97-9

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 8868
Zinc: ZINC96014346
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.14
Mass (g/mol) 130.063
Molar Refractivity 32.44
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -45.40 to -44.00
Boiling Point (°C@760.00mm Hg) 180.00 to 181.00
Vapor Pressure (mmHg@25.00 °C) 0.89
Vapor Density (Air =1) 4.48
Fraction Csp3 0.67
LogP 0.529
iLOGP 1.34
XLOGP3 0.25
WLOGP 0.53
MLOGP 0.28
ESOL Log S -0.54
ESOL Solubility (mg/ml) 37.5
ESOL Solubility (mol/l) 0.288
ESOL Class: esol_class Very soluble
Ali Log S -0.72
Ali Solubility (mg/ml) 24.7
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -1.06
Silicos-IT Solubility (mg/ml) 11.2
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.102
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.917
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