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2-Acetyl-5-methylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Acetyl-5-methylfuran
IUPAC Name: 1-(5-methylfuran-2-yl)ethanone
Molecular Formula: C7H8O2
SMILES: CC1=CC=C(O1)C(=O)C
Inchi: 1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
Inchi Key: KEFJLCGVTHRGAH-UHFFFAOYSA-N
Cas No: 1193-79-9

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: 14514
Zinc: ZINC1596545
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.052
Molar Refractivity 33.87
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 00.00 to 101.00 @ 25.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.301
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.791
iLOGP 1.93
XLOGP3 1.40
WLOGP 1.79
MLOGP 0.17
ESOL Log S -1.84
ESOL Solubility (mg/ml) 1.81
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -1.64
Ali Solubility (mg/ml) 2.85
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.64
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) -6.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.341
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