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3-(2-Furyl)acrolein

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-(2-Furyl)acrolein
IUPAC Name: (E)-3-(furan-2-yl)prop-2-enal
Molecular Formula: C14H20O
SMILES: C1=COC(=C1)C=CC=O
Inchi: 1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
Inchi Key: VZIRCHXYMBFNFD-HNQUOIGGSA-N
Cas No: 623-30-3

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 1549521
Zinc: ZINC6096965
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.31
Mass (g/mol) 122.037
Molar Refractivity 65.30
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 49.00 to 52.00
Boiling Point (°C@760.00mm Hg) 95.00 @ 5.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.035
Vapor Density (Air =1) 4.2
Fraction Csp3 0.50
LogP 1.492
iLOGP 2.67
XLOGP3 3.86
WLOGP 3.36
MLOGP 3.51
ESOL Log S -3.57
ESOL Solubility (mg/ml) 0.055
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.92
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.40
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.81
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.558
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.214
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