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1-Ethoxyethyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Ethoxyethyl acetate
IUPAC Name: 1-ethoxyethyl acetate
Molecular Formula: C6H12O3
SMILES: CCOC(C)OC(=O)C
Inchi: 1S/C6H12O3/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3
Inchi Key: FAIARWOGQAQTPS-UHFFFAOYSA-N
Cas No: 1608-72-6

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: 97895
Zinc: ZINC1685644
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.079
Molar Refractivity 33.33
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 136.00 to 138.00
Vapor Pressure (mmHg@25.00 °C) 7.145
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.932
iLOGP 1.80
XLOGP3 0.87
WLOGP 0.93
MLOGP 0.80
ESOL Log S -0.94
ESOL Solubility (mg/ml) 15.1
ESOL Solubility (mol/l) 0.114
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 8.34
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 17
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.379
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.719
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