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Paraquat

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Paraquat
IUPAC Name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
Molecular Formula: C12H14N2+2
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
Inchi: 1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
Inchi Key: INFDPOAKFNIJBF-UHFFFAOYSA-N
Cas No: 4685-14-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 15939
Zinc: ZINC3861781 
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.25
Mass (g/mol) 186.116
Molar Refractivity 59.06
Net Charge 2
HBD
HBA 0
Rt Bonds 1
Rings 2
TPSA 7.76
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 12
Melting Point (°C) >400ºC
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.003
iLOGP -8.91
XLOGP3 -5.82
WLOGP 1.00
MLOGP 1.49
ESOL Log S 2.10
ESOL Solubility (mg/ml) 23600
ESOL Solubility (mol/l) 127
ESOL Class: esol_class Highly soluble
Ali Log S 6.33
Ali Solubility (mg/ml) 394000000
Ali Solubility (mol/l) 2110000
Ali Class Highly soluble
Silicos-IT LogSw -3.30
Silicos-IT Solubility (mg/ml) 0.09
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -11.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.541
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.482
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0