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5-Ethyl-2(5H)-furanone

Odors

Receptor Interaction

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

General Information

Common Name: 5-Ethyl-2(5H)-furanone
IUPAC Name: 2-ethyl-2H-furan-5-one
Molecular Formula: C6H8O2
SMILES: CCC1C=CC(=O)O1
Inchi: 1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3
Inchi Key: GOUILHYTHSOMQJ-UHFFFAOYSA-N
Cas No: 2407-43-4

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 16997
Zinc: ZINC2038651
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.13
Mass (g/mol) 112.052
Molar Refractivity 29.65
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 225.00 to 226.00
Vapor Pressure (mmHg@25.00 °C) 0.087
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.878
iLOGP 1.60
XLOGP3 1.15
WLOGP 0.88
MLOGP 0.77
ESOL Log S -1.19
ESOL Solubility (mg/ml) 7.18
ESOL Solubility (mol/l) 0.064
ESOL Class: esol_class Very soluble
Ali Log S -1.30
Ali Solubility (mg/ml) 5.66
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.65
Silicos-IT Solubility (mg/ml) 25
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.53
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.082
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