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

2-Methylfuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylfuran
IUPAC Name: 2-methylfuran
Molecular Formula: C5H6O
SMILES: CC1=CC=CO1
Inchi: 1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
Inchi Key: VQKFNUFAXTZWDK-UHFFFAOYSA-N
Cas No: 534-22-5

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: 10797
Zinc: ZINC1666987
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 82.10
Mass (g/mol) 82.042
Molar Refractivity 23.67
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 13.14
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 5
Melting Point (°C) -87.5
Boiling Point (°C@760.00mm Hg) 63.00 to 66.00
Vapor Pressure (mmHg@25.00 °C) 176.098007
Vapor Density (Air =1) 2.8
Fraction Csp3 0.20
LogP 1.588
iLOGP 1.69
XLOGP3 1.85
WLOGP 1.59
MLOGP 0.46
ESOL Log S -2.13
ESOL Solubility (mg/ml) 0.607
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.75
Ali Solubility (mg/ml) 1.47
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 1.07
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) -5.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.448
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.804
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