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3-Furaldehyde

Odors

Receptor Interaction

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

General Information

Common Name: 3-Furaldehyde
IUPAC Name: furan-3-carbaldehyde
Molecular Formula: C5H4O2
SMILES: C1=COC=C1C=O
Inchi: 1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
Inchi Key: AZVSIHIBYRHSLB-UHFFFAOYSA-N
Cas No: 498-60-2

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10351
Zinc: ZINC2040441
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 96.08
Mass (g/mol) 96.021
Molar Refractivity 24.10
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 144.00 to 145.00 @ 732.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 4.884
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.092
iLOGP 1.16
XLOGP3 0.51
WLOGP 1.09
MLOGP -0.56
ESOL Log S -1.22
ESOL Solubility (mg/ml) 5.8
ESOL Solubility (mol/l) 0.06
ESOL Class: esol_class Very soluble
Ali Log S -0.71
Ali Solubility (mg/ml) 18.5
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -1.47
Silicos-IT Solubility (mg/ml) 3.23
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.358
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.943
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