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Nitrofurantoin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nitrofurantoin
IUPAC Name: 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Molecular Formula: C8H6N4O5
SMILES: C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
Inchi: 1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
Inchi Key: NXFQHRVNIOXGAQ-YCRREMRBSA-N
Cas No: 67-20-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 6604200
Zinc: ZINC3875368
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 238.16
Mass (g/mol) 238.034
Molar Refractivity 62.80
Net Charge
HBD 1
HBA 6
Rt Bonds 3
Rings 2
TPSA 120.73
Hetero Atoms 9
Heavy Atoms 17
Aromatic Heavy Atoms 5
Melting Point (°C) 263
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 0.073
iLOGP 0.14
XLOGP3 -0.47
WLOGP -0.69
MLOGP -0.68
ESOL Log S -1.04
ESOL Solubility (mg/ml) 21.7
ESOL Solubility (mol/l) 0.091
ESOL Class: esol_class Very soluble
Ali Log S -1.60
Ali Solubility (mg/ml) 6
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.09
Silicos-IT Solubility (mg/ml) 19.4
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.872
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.435
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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