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Cymoxanil

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Cymoxanil
IUPAC Name: (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
Molecular Formula: C7H10N4O3
SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
Inchi: 1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
Inchi Key: XERJKGMBORTKEO-VZUCSPMQSA-N
Cas No: 57966-95-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 5364079
Zinc: ZINC2001652 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.14
Mass (g/mol) 198.075
Molar Refractivity 47.09
Net Charge
HBD 2
HBA 5
Rt Bonds 4
Rings
TPSA 126.44
Hetero Atoms 7
Heavy Atoms 14
Aromatic Heavy Atoms 5
Melting Point (°C) 160.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.642
iLOGP -0.41
XLOGP3 0.23
WLOGP 0.19
MLOGP -0.92
ESOL Log S -1.21
ESOL Solubility (mg/ml) 12.1
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.71
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.73
Silicos-IT Solubility (mg/ml) 36.7
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.35
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.064
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.812
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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