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Ethyl butyrate

Odors

Receptor Interaction

Image
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: Ethyl butyrate
IUPAC Name: ethyl butanoate
Molecular Formula: C6H12O2
SMILES: CCCC(=O)OCC
Inchi: 1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
Inchi Key: OBNCKNCVKJNDBV-UHFFFAOYSA-N
Cas No: 105-54-4

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7762
Zinc: ZINC404390
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.084
Molar Refractivity 32.24
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -101.00 to -93.00
Boiling Point (°C@760.00mm Hg) 120.00 to 121.00
Vapor Pressure (mmHg@25.00 °C) 12.8
Vapor Density (Air =1) 4
Fraction Csp3 0.83
LogP 1.35
iLOGP 1.90
XLOGP3 1.65
WLOGP 1.35
MLOGP 1.27
ESOL Log S -1.34
ESOL Solubility (mg/ml) 5.36
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.82
Ali Solubility (mg/ml) 1.78
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.50
Silicos-IT Solubility (mg/ml) 3.64
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.361
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.656
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