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2-Acetylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Acetylfuran
IUPAC Name: 1-(furan-2-yl)ethanone
Molecular Formula: C6H6O2
SMILES: CC(=O)C1=CC=CO1
Inchi: 1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
Inchi Key: IEMMBWWQXVXBEU-UHFFFAOYSA-N
Cas No: 1192-62-7

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 14505
Zinc: ZINC157401
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.11
Mass (g/mol) 110.037
Molar Refractivity 28.90
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 33
Boiling Point (°C@760.00mm Hg) 173.00 to 175.00
Vapor Pressure (mmHg@25.00 °C) 0.772
Vapor Density (Air =1) 3.7
Fraction Csp3 0.17
LogP 1.482
iLOGP 1.65
XLOGP3 0.52
WLOGP 1.48
MLOGP -0.18
ESOL Log S -1.25
ESOL Solubility (mg/ml) 6.24
ESOL Solubility (mol/l) 0.057
ESOL Class: esol_class Very soluble
Ali Log S -0.73
Ali Solubility (mg/ml) 20.7
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.615
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.893
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