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2-Butyrylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Butyrylfuran
IUPAC Name: 1-(furan-2-yl)butan-1-one
Molecular Formula: C8H10O2
SMILES: CCCC(=O)C1=CC=CO1
Inchi: 1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
Inchi Key: GONWJZJNVDRECJ-UHFFFAOYSA-N
Cas No: 4208-57-5

Functional Group

Furan
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 228588
Zinc: ZINC395098
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 38.52
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 195.00 
Vapor Pressure (mmHg@25.00 °C) 0.248
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.262
iLOGP 1.84
XLOGP3 1.35
WLOGP 2.26
MLOGP 0.51
ESOL Log S -1.72
ESOL Solubility (mg/ml) 2.64
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -1.59
Ali Solubility (mg/ml) 3.58
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.26
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) -6.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.87
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.226
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