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Sulfosulfuron

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sulfosulfuron
IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea
Molecular Formula: C16H18N6O7S2
SMILES: CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC
Inchi: 1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
Inchi Key: RBSXHDIPCIWOMG-UHFFFAOYSA-N
Cas No: 141776-32-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 86426
Zinc: ZINC6057247
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 470.48
Mass (g/mol) 470.068
Molar Refractivity 106.98
Net Charge -1
HBD 2
HBA 10
Rt Bonds 9
Rings 3
TPSA 187.71
Hetero Atoms 15
Heavy Atoms 31
Aromatic Heavy Atoms 15
Melting Point (°C) 201.4
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 6.61
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.65
iLOGP 2.04
XLOGP3 1.94
WLOGP 2.42
MLOGP -0.69
ESOL Log S -3.74
ESOL Solubility (mg/ml) 0.085
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.51
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.66
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.79
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.852
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.43
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
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