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Ethyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl acetate
IUPAC Name: ethyl acetate
Molecular Formula: C4H8O2
SMILES: CCOC(=O)C
Inchi: 1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Inchi Key: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Cas No: 141-78-6

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8857
Zinc: ZINC895412
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 88.052
Molar Refractivity 22.63
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -84.00 to -83.00
Boiling Point (°C@760.00mm Hg) 76.50 to 77.50
Vapor Pressure (mmHg@25.00 °C) 111.716003
Vapor Density (Air =1) 1.04
Fraction Csp3 0.75
LogP 0.569
iLOGP 1.70
XLOGP3 0.73
WLOGP 0.57
MLOGP 0.49
ESOL Log S -0.71
ESOL Solubility (mg/ml) 17
ESOL Solubility (mol/l) 0.193
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 12.1
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -0.65
Silicos-IT Solubility (mg/ml) 19.9
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.062
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.657
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