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

2-Ethyl-5-methylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethyl-5-methylfuran
IUPAC Name: 2-ethyl-5-methylfuran
Molecular Formula: C7H10O
SMILES: CCC1=CC=C(O1)C
Inchi: 1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
Inchi Key: NBXLPPVOZWYADY-UHFFFAOYSA-N
Cas No: 1703-52-2

Functional Group

Furan

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 74346
Zinc: ZINC1995224
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.15
Mass (g/mol) 110.073
Molar Refractivity 33.45
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 13.14
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 118.00 to 119.00
Vapor Pressure (mmHg@25.00 °C) 19.326
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 2.15
iLOGP 2.20
XLOGP3 2.22
WLOGP 2.15
MLOGP 1.19
ESOL Log S -2.32
ESOL Solubility (mg/ml) 0.53
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.13
Ali Solubility (mg/ml) 0.82
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.21
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) -5.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.584
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.239
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