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Fluopicolide

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: Fluopicolide
IUPAC Name: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
Molecular Formula: C14H8Cl3F3N2O
SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl
Inchi: 1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)
Inchi Key: GBOYJIHYACSLGN-UHFFFAOYSA-N
Cas No: 239110-15-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 11159021
Zinc: ZINC35822503
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 383.58
Mass (g/mol) 381.965
Molar Refractivity 81.75
Net Charge
HBD 1
HBA 5
Rt Bonds 5
Rings 2
TPSA 41.99
Hetero Atoms 9
Heavy Atoms 23
Aromatic Heavy Atoms 12
Melting Point (°C) 149
Boiling Point (°C@760.00mm Hg) 432.1
Vapor Pressure (mmHg@25.00 °C) 8.03
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 4.991
iLOGP 2.56
XLOGP3 4.43
WLOGP 5.99
MLOGP 3.64
ESOL Log S -5.07
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.03
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -7.62
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.49
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.159
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 3.078
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0