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

Furan

Odors

Receptor Interaction

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

General Information

Common Name: Furan
IUPAC Name: furan
Molecular Formula: C4H4O
SMILES: C1=COC=C1
Inchi: 1S/C4H4O/c1-2-4-5-3-1/h1-4H
Inchi Key: YLQBMQCUIZJEEH-UHFFFAOYSA-N
Cas No: 110-00-9

Functional Group

Cyclic
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 8029
Zinc: ZINC2041074
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 68.07
Mass (g/mol) 68.026
Molar Refractivity 18.71
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 13.14
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 5
Melting Point (°C) -85.6
Boiling Point (°C@760.00mm Hg) 31.5
Vapor Pressure (mmHg@25.00 °C) 600
Vapor Density (Air =1) 2.3
Fraction Csp3 0.00
LogP 1.28
iLOGP 0.00
XLOGP3 1.34
WLOGP 1.28
MLOGP 0.05
ESOL Log S -1.85
ESOL Solubility (mg/ml) 0.97
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.22
Ali Solubility (mg/ml) 4.12
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 2.36
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.089
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.62
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