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Thiacloprid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thiacloprid
IUPAC Name: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
Molecular Formula: C10H9ClN4S
SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
Inchi: 1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
Inchi Key: HOKKPVIRMVDYPB-UHFFFAOYSA-N
Cas No: 111988-49-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 115224
Zinc: ZINC13828082
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.72
Mass (g/mol) 252.024
Molar Refractivity 69.16
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 2
TPSA 77.58
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 136
Boiling Point (°C@760.00mm Hg) 423.10 
Vapor Pressure (mmHg@25.00 °C) 6
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.121
iLOGP 2.07
XLOGP3 1.89
WLOGP 1.59
MLOGP 0.64
ESOL Log S -2.74
ESOL Solubility (mg/ml) 0.457
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.14
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.45
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 0
PgP Substrate 0
Log Kp (cm/s) -6.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.734
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.751
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1