Sulfadimoxine

Basic Info

FADB-China IDC0318
Substance NameSulfonamides
Substance Chinese Name磺胺类药物
Molecular NameSulfadimoxine
Molecular Chinese Name磺胺邻二甲氧嘧啶
2D StructureNo image
CAS Number2447-57-6
PubChem CID17134
FormulaC12H14N4O4S
IUPAC Name4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
InChI KeyPJSFRIWCGOHTNF-UHFFFAOYSA-N
InChIInChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
Canonical SMILES

COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N

Isomeric SMILES

COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            SULFADOXINE
        
            2447-57-6
        
            Sulphadoxine
        
            Sulforthomidine
        
            Fanasil
        
            Sulphormethoxine
        
            Sulfadoxin
        
            Sulfadoxina
        
            Sulfadoxinum
        
            4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:37

Properties

Property NameProperty Value
Molecular Weight310.33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Complexity420
Monoisotopic Mass310.07357612
Exact Mass310.07357612
XLogP0.7
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5345
Human Intestinal AbsorptionHIA+0.9602
Caco-2 PermeabilityCaco2-0.5900
P-glycoprotein SubstrateNon-substrate0.8126
P-glycoprotein InhibitorNon-inhibitor0.8320
Non-inhibitor0.8892
Renal Organic Cation TransporterNon-inhibitor0.9164
Distribution
Subcellular localizationMitochondria0.4890
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6930
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6464
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8703
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6052
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9907
Non-inhibitor0.7221
AMES ToxicityNon AMES toxic0.6456
CarcinogensNon-carcinogens0.8265
Fish ToxicityLow FHMT0.8230
Tetrahymena Pyriformis ToxicityLow TPT0.6400
Honey Bee ToxicityLow HBT0.8331
BiodegradationNot ready biodegradable0.9960
Acute Oral ToxicityIII0.5764
Carcinogenicity (Three-class)Non-required0.5473

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8846LogS
Caco-2 Permeability0.7364LogPapp, cm/s
Rat Acute Toxicity1.8756LD50, mol/kg
Fish Toxicity1.7442pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2564pIGC50, ug/L

Related Foods

FADB-China ID F0079
Food Image No Pictures
Food Name Animal fishery products
Food Chinese Name 动物性水产品
Food Type Processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Sulfamonomethoxine		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)