OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Ethyl benzoylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl benzoylacetate
IUPAC Name: ethyl 3-oxo-3-phenylpropanoate
Molecular Formula: C11H12O3
SMILES: CCOC(=O)CC(=O)C1=CC=CC=C1
Inchi: 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Inchi Key: GKKZMYDNDDMXSE-UHFFFAOYSA-N
Cas No: 94-02-0

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 7170
Zinc: ZINC6205881
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.21
Mass (g/mol) 192.079
Molar Refractivity 52.34
Net Charge -1
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) <0
Boiling Point (°C@760.00mm Hg) 265.00 to 270.00
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1) 6.6
Fraction Csp3 0.27
LogP 1.823
iLOGP 1.93
XLOGP3 1.87
WLOGP 1.82
MLOGP 1.61
ESOL Log S -2.20
ESOL Solubility (mg/ml) 1.22
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.40
Ali Solubility (mg/ml) 0.76
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.23
Silicos-IT Solubility (mg/ml) 0.11
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 0.926
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.759
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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