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2-(Methoxymethyl)furan

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-(Methoxymethyl)furan
IUPAC Name: 2-(methoxymethyl)furan
Molecular Formula: C6H8O2
SMILES: COCC1=CC=CO1
Inchi: 1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
Inchi Key: GANSPRKOWQQXPE-UHFFFAOYSA-N
Cas No: 13679-46-4

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: 61661
Zinc: ZINC1668230
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.13
Mass (g/mol) 112.052
Molar Refractivity 29.57
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 22.37
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 134.00 to 135.00
Vapor Pressure (mmHg@25.00 °C) 11.098
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.426
iLOGP 1.81
XLOGP3 0.95
WLOGP 1.27
MLOGP -0.09
ESOL Log S -1.46
ESOL Solubility (mg/ml) 3.85
ESOL Solubility (mol/l) 0.034
ESOL Class: esol_class Very soluble
Ali Log S -1.01
Ali Solubility (mg/ml) 11
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -2.08
Silicos-IT Solubility (mg/ml) 0.93
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.552
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.423
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