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Ethyl propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl propionate
IUPAC Name: ethyl propanoate
Molecular Formula: C5H10O2
SMILES: CCC(=O)OCC
Inchi: 1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Inchi Key: FKRCODPIKNYEAC-UHFFFAOYSA-N
Cas No: 105-37-3

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7749
Zinc: ZINC388078
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.43
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -74.00 to -73.00
Boiling Point (°C@760.00mm Hg) 98.00 to 100.00
Vapor Pressure (mmHg@25.00 °C) 35.9
Vapor Density (Air =1) 3.52
Fraction Csp3 0.80
LogP 0.96
iLOGP 1.98
XLOGP3 1.21
WLOGP 0.96
MLOGP 0.89
ESOL Log S -1.04
ESOL Solubility (mg/ml) 9.37
ESOL Solubility (mol/l) 0.092
ESOL Class: esol_class Very soluble
Ali Log S -1.36
Ali Solubility (mg/ml) 4.47
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.08
Silicos-IT Solubility (mg/ml) 8.53
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.107
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.013
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