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2-Acetylbenzofuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Acetylbenzofuran
IUPAC Name: 1-(1-benzofuran-2-yl)ethanone
Molecular Formula: C10H8O2
SMILES: CC(=O)C1=CC2=CC=CC=C2O1
Inchi: 1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Inchi Key: YUTFQTAITWWGFH-UHFFFAOYSA-N
Cas No: 1646-26-0

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 15435
Zinc: ZINC102698
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.17
Mass (g/mol) 160.052
Molar Refractivity 46.41
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 2
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 9
Melting Point (°C) 70.00 to 72.00
Boiling Point (°C@760.00mm Hg) 271.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.635
iLOGP 2.11
XLOGP3 2.57
WLOGP 2.64
MLOGP 1.18
ESOL Log S -2.94
ESOL Solubility (mg/ml) 0.183
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.85
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.61
Silicos-IT Solubility (mg/ml) 0.04
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) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.792
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.572
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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