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

Methyl 2-furoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl 2-furoate
IUPAC Name: methyl furan-2-carboxylate
Molecular Formula: C6H6O3
SMILES: COC(=O)C1=CC=CO1
Inchi: 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Inchi Key: HDJLSECJEQSPKW-UHFFFAOYSA-N
Cas No: 611-13-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 11902
Zinc: ZINC388192
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.11
Mass (g/mol) 126.032
Molar Refractivity 29.99
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 181.00 to 182.00
Vapor Pressure (mmHg@25.00 °C) 0.858
Vapor Density (Air =1) 3.7
Fraction Csp3 0.17
LogP 1.066
iLOGP 1.76
XLOGP3 1.00
WLOGP 1.07
MLOGP 0.02
ESOL Log S -1.53
ESOL Solubility (mg/ml) 3.71
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 4.83
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 2.86
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.601
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.909
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