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Metronidazole

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Metronidazole
IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
Molecular Formula: C6H9N3O3
SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-]
Inchi: 1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
Inchi Key: VAOCPAMSLUNLGC-UHFFFAOYSA-N
Cas No: 443-48-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 4173
Zinc: ZINC113442
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 171.15
Mass (g/mol) 171.064
Molar Refractivity 43.25
Net Charge
HBD 1
HBA 4
Rt Bonds 3
Rings 1
TPSA 83.87
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C) 160.5
Boiling Point (°C@760.00mm Hg) 405.4
Vapor Pressure (mmHg@25.00 °C) 3.1
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.092
iLOGP 1.16
XLOGP3 -0.02
WLOGP 0.09
MLOGP -0.78
ESOL Log S -1.00
ESOL Solubility (mg/ml) 17.2
ESOL Solubility (mol/l) 0.1
ESOL Class: esol_class Very soluble
Ali Log S -1.29
Ali Solubility (mg/ml) 8.74
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.41
Silicos-IT Solubility (mg/ml) 66.9
Silicos-IT Solubility (mol/l) 0.39
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.36
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.128
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.579
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
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