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2,4-Difurfurylfuran

Odors

Receptor Interaction

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

General Information

Common Name: 2,4-Difurfurylfuran
IUPAC Name: 2,4-bis(furan-2-ylmethyl)furan
Molecular Formula: C14H12O3
SMILES: C1=COC(=C1)CC2=CC(=CO2)CC3=CC=CO3
Inchi: 1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2
Inchi Key: MLLNFQCJOXJITQ-UHFFFAOYSA-N
Cas No: 64280-32-6

Functional Group

Furan

Drug Likeness

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

Cross References

PubChem: 53423642
Zinc: ZINC95618199
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.24
Mass (g/mol) 228.079
Molar Refractivity 62.15
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 3
TPSA 39.42
Hetero Atoms 3
Heavy Atoms 17
Aromatic Heavy Atoms 15
Melting Point (°C) 153.00 
Boiling Point (°C@760.00mm Hg) 297.00 to 299.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 3.647
iLOGP 2.92
XLOGP3 3.07
WLOGP 3.65
MLOGP 1.02
ESOL Log S -3.58
ESOL Solubility (mg/ml) 0.06
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.56
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.89
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -5.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.224
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0