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2-Furylacetone

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Furylacetone
IUPAC Name: 1-(furan-2-yl)propan-2-one
Molecular Formula: C7H8O2
SMILES: CC(=O)CC1=CC=CO1
Inchi: 1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
Inchi Key: IQOJTGSBENZIOL-UHFFFAOYSA-N
Cas No: 6975-60-6

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: 228583
Zinc: ZINC1583724
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.052
Molar Refractivity 33.49
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 28.00 to 30.00
Boiling Point (°C@760.00mm Hg) 179.00 to 180.00
Vapor Pressure (mmHg@25.00 °C) 0.938
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.411
iLOGP 1.52
XLOGP3 0.79
WLOGP 1.41
MLOGP 0.17
ESOL Log S -1.39
ESOL Solubility (mg/ml) 5.1
ESOL Solubility (mol/l) 0.041
ESOL Class: esol_class Very soluble
Ali Log S -1.01
Ali Solubility (mg/ml) 12.3
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -2.31
Silicos-IT Solubility (mg/ml) 0.61
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) -6.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.472
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.2
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