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Furazolidone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Furazolidone
IUPAC Name: 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
Molecular Formula: C8H7N3O5
SMILES: C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
Inchi: 1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+
Inchi Key: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Cas No: 67-45-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 2
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 5323714
Zinc: ZINC113418
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 384.64
Mass (g/mol) 225.039
Molar Refractivity 125.04
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings 2
TPSA 20.23
Hetero Atoms 8
Heavy Atoms 28
Aromatic Heavy Atoms 0
Melting Point (°C) 255
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 2.6X10-6
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 0.974
iLOGP 5.12
XLOGP3 7.95
WLOGP 7.62
MLOGP 6.13
ESOL Log S -6.84
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -8.23
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.708
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.918
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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