OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-(Ethoxymethyl)furan

Odors

Receptor Interaction

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

General Information

Common Name: 2-(Ethoxymethyl)furan
IUPAC Name: 2-(ethoxymethyl)furan
Molecular Formula: C7H10O2
SMILES: CCOCC1=CC=CO1
Inchi: 1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3
Inchi Key: BHGBNDNKYPEAAT-UHFFFAOYSA-N
Cas No: 6270-56-0

Functional Group

Ethers
Furan

Drug Likeness

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

Cross References

PubChem: 80455
Zinc: ZINC1668234
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.15
Mass (g/mol) 126.068
Molar Refractivity 34.37
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 22.37
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 149.00 to 150.00
Vapor Pressure (mmHg@25.00 °C) 9.107
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 1.816
iLOGP 2.09
XLOGP3 1.31
WLOGP 1.66
MLOGP 0.26
ESOL Log S -1.66
ESOL Solubility (mg/ml) 2.76
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -1.38
Ali Solubility (mg/ml) 5.25
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.51
Silicos-IT Solubility (mg/ml) 0.39
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) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.668
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.723
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