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Ethyl phenoxyacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl phenoxyacetate
IUPAC Name: ethyl 2-phenoxyacetate
Molecular Formula: C10H12O3
SMILES: CCOC(=O)COC1=CC=CC=C1
Inchi: 1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Inchi Key: MGZFVSUXQXCEHM-UHFFFAOYSA-N
Cas No: 2555-49-9

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 17365
Zinc: ZINC397506
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 180.079
Molar Refractivity 48.64
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 247.00 to 249.00
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.629
iLOGP 2.37
XLOGP3 1.78
WLOGP 1.63
MLOGP 1.67
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.46
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.14
Ali Solubility (mg/ml) 1.29
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.02
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.933
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.458
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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