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Difurfuryl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Difurfuryl ether
IUPAC Name: 2-(furan-2-ylmethoxymethyl)furan
Molecular Formula: C13H17NO2
SMILES: C1=COC(=C1)COCC2=CC=CO2
Inchi: 1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
Inchi Key: YEQMNLGBLPBBNI-UHFFFAOYSA-N
Cas No: 4437-22-3

Functional Group

Ethers
Furan

Drug Likeness

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

Cross References

PubChem: 263034
Zinc: ZINC1627247
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 219.28
Mass (g/mol) 178.063
Molar Refractivity 67.17
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 29.54
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 101.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.109
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 2.589
iLOGP 2.32
XLOGP3 1.83
WLOGP 1.74
MLOGP 1.31
ESOL Log S -2.43
ESOL Solubility (mg/ml) 0.811
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.07
Ali Solubility (mg/ml) 1.86
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.33
Silicos-IT Solubility (mg/ml) 0.1
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) -6.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.338
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.995
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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