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2(5H)-Furanone

Odors

Receptor Interaction

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

General Information

Common Name: 2(5H)-Furanone
IUPAC Name: 2H-furan-5-one
Molecular Formula: C4H4O2
SMILES: C1C=CC(=O)O1
Inchi: 1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
Inchi Key: VIHAEDVKXSOUAT-UHFFFAOYSA-N
Cas No: 497-23-4

Functional Group

Furan
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10341
Zinc: ZINC1682476
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.07
Mass (g/mol) 84.021
Molar Refractivity 20.04
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 4.00 to 5.00
Boiling Point (°C@760.00mm Hg) 214
Vapor Pressure (mmHg@25.00 °C) 0.273
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.099
iLOGP 1.10
XLOGP3 -0.60
WLOGP 0.10
MLOGP -0.01
ESOL Log S 0.02
ESOL Solubility (mg/ml) 87.4
ESOL Solubility (mol/l) 1.04
ESOL Class: esol_class Highly soluble
Ali Log S 0.52
Ali Solubility (mg/ml) 278
Ali Solubility (mol/l) 3.3
Ali Class Highly soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 76.7
Silicos-IT Solubility (mol/l) 0.91
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.096
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.976
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