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Ethyl 2,4-dioxohexanoate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl 2,4-dioxohexanoate
IUPAC Name: ethyl 2,4-dioxohexanoate
Molecular Formula: C8H12O4
SMILES: CCC(=O)CC(=O)C(=O)OCC
Inchi: 1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
Inchi Key: JGFBKJBAYISHAG-UHFFFAOYSA-N
Cas No: 13246-52-1

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: 61590
Zinc: ZINC100024297
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.18
Mass (g/mol) 172.074
Molar Refractivity 42.25
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings
TPSA 60.44
Hetero Atoms 4
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 100.00 to 105.00 @ 6.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.055
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 0.488
iLOGP 1.78
XLOGP3 0.69
WLOGP 0.49
MLOGP 0.02
ESOL Log S -0.95
ESOL Solubility (mg/ml) 19.5
ESOL Solubility (mol/l) 0.113
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 5.01
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.45
Silicos-IT Solubility (mg/ml) 6.1
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.214
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.749
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