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2-(Diethoxymethyl)furan

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-(Diethoxymethyl)furan
IUPAC Name: 2-(diethoxymethyl)furan
Molecular Formula: C9H14O3
SMILES: CCOC(C1=CC=CO1)OCC
Inchi: 1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
Inchi Key: SEILDMUKBMYIEZ-UHFFFAOYSA-N
Cas No: 13529-27-6

Functional Group

Ethers
Furan

Drug Likeness

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

Cross References

PubChem: 83553
Zinc: ZINC406959
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.21
Mass (g/mol) 170.094
Molar Refractivity 45.07
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 31.60
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 190.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.713
Vapor Density (Air =1) 5.87
Fraction Csp3 0.56
LogP 2.351
iLOGP 2.67
XLOGP3 1.39
WLOGP 2.03
MLOGP 0.71
ESOL Log S -1.75
ESOL Solubility (mg/ml) 3.03
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 3.75
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.72
Silicos-IT Solubility (mg/ml) 0.33
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) -6.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.778
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.268
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