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Thifensulfuron-methyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Thifensulfuron-methyl
IUPAC Name: methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Molecular Formula: C12H13N5O6S2
SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
Inchi: 1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
Inchi Key: AHTPATJNIAFOLR-UHFFFAOYSA-N
Cas No: 79277-27-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 73674
Zinc: ZINC1532076
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 387.39
Mass (g/mol) 387.031
Molar Refractivity 85.75
Net Charge -1
HBD 2
HBA 9
Rt Bonds 8
Rings 2
TPSA 186.09
Hetero Atoms 13
Heavy Atoms 25
Aromatic Heavy Atoms 11
Melting Point (°C) 176
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 1.28
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 0.752
iLOGP 2.38
XLOGP3 1.56
WLOGP 1.44
MLOGP -0.92
ESOL Log S -3.02
ESOL Solubility (mg/ml) 0.368
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -5.08
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.57
Silicos-IT Solubility (mg/ml) 0.11
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.56
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.041
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.495
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0