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4-(2-Furyl)butan-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-(2-Furyl)butan-2-one
IUPAC Name: 4-(furan-2-yl)butan-2-one
Molecular Formula: C8H10O2
SMILES: CC(=O)CCC1=CC=CO1
Inchi: 1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3
Inchi Key: GGJUJWSDTDBTLX-UHFFFAOYSA-N
Cas No: 699-17-2

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: 12780
Zinc: ZINC2031376
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.16
Mass (g/mol) 138.068
Molar Refractivity 38.30
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) 37
Boiling Point (°C@760.00mm Hg) 203
Vapor Pressure (mmHg@25.00 °C) 0.284
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.801
iLOGP 1.85
XLOGP3 0.84
WLOGP 1.80
MLOGP 0.51
ESOL Log S -1.40
ESOL Solubility (mg/ml) 5.53
ESOL Solubility (mol/l) 0.04
ESOL Class: esol_class Very soluble
Ali Log S -1.06
Ali Solubility (mg/ml) 12.1
Ali Solubility (mol/l) 0.09
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) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.469
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.908
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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