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Clopyralid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Clopyralid
IUPAC Name: 3,6-dichloropyridine-2-carboxylic acid
Molecular Formula: C6H3Cl2NO2
SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl
Inchi: 1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
Inchi Key: HUBANNPOLNYSAD-UHFFFAOYSA-N
Cas No: 1702-17-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 15553
Zinc: ZINC139433
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.00
Mass (g/mol) 190.954
Molar Refractivity 41.22
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings 1
TPSA 50.19
Hetero Atoms 5
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 151
Boiling Point (°C@760.00mm Hg) 323.70 
Vapor Pressure (mmHg@25.00 °C) 9.98
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.087
iLOGP 1.19
XLOGP3 1.06
WLOGP 2.09
MLOGP 0.09
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.77
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 3.79
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.45
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) -6.72
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.763
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.168
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