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Flonicamid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Flonicamid
IUPAC Name: N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
Molecular Formula: C9H6F3N3O
SMILES: C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N
Inchi: 1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
Inchi Key: RLQJEEJISHYWON-UHFFFAOYSA-N
Cas No: 158062-67-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 9834513
Zinc: ZINC13827887 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 229.16
Mass (g/mol) 229.046
Molar Refractivity 46.79
Net Charge
HBD 1
HBA 6
Rt Bonds 4
Rings 1
TPSA 65.78
Hetero Atoms 7
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 157.5
Boiling Point (°C@760.00mm Hg) 406.60 
Vapor Pressure (mmHg@25.00 °C) 9.43
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.354
iLOGP 1.28
XLOGP3 0.80
WLOGP 2.51
MLOGP 0.35
ESOL Log S -1.78
ESOL Solubility (mg/ml) 3.82
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 3.96
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.41
Silicos-IT Solubility (mg/ml) 0.09
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.83
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.617
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0