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Aminopyralid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aminopyralid
IUPAC Name: 4-amino-3,6-dichloropyridine-2-carboxylic acid
Molecular Formula: C6H4Cl2N2O2
SMILES: C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N
Inchi: 1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)
Inchi Key: NIXXQNOQHKNPEJ-UHFFFAOYSA-N
Cas No: 150114-71-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 213012
Zinc: ZINC12955882
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 207.01
Mass (g/mol) 205.965
Molar Refractivity 45.62
Net Charge -1
HBD 2
HBA 3
Rt Bonds 1
Rings 1
TPSA 76.21
Hetero Atoms 6
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 163.5
Boiling Point (°C@760.00mm Hg) 432.05
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.669
iLOGP 0.86
XLOGP3 1.62
WLOGP 1.68
MLOGP -0.49
ESOL Log S -2.45
ESOL Solubility (mg/ml) 0.738
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.83
Ali Solubility (mg/ml) 0.3
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.28
Silicos-IT Solubility (mg/ml) 1.09
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.41
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.794
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.36
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