Sulfadimethoxypyrimidine

Basic Info

FADB-China IDC0322
Substance NameSulfonamides
Substance Chinese Name磺胺类药物
Molecular NameSulfadimethoxypyrimidine
Molecular Chinese Name磺胺间二甲氧嘧啶
2D StructureNo image
CAS Number155-91-9
PubChem CID94924
FormulaC12H14N4O4S
IUPAC Name4-amino-N-(4,6-dimethoxypyrimidin-2-yl)benzenesulfonamide
InChI KeyRMSFTZDTJHYIFE-UHFFFAOYSA-N
InChIInChI=1S/C12H14N4O4S/c1-19-10-7-11(20-2)15-12(14-10)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
Canonical SMILES

COC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)OC

Isomeric SMILES

COC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)OC

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Sulphamoprine
        
            Sulfamoprine
        
            Sulfadimethoxypyrimidine
        
            SDmP
        
            155-91-9
        
            UNII-E7C6PMZ54M
        
            ICI 3435
        
            NSC 8560
        
            2-p-Aminobenzenesulfonamido-4,6-dimethoxypyrimidine
        
            Sulphadimethoxypyrimidine
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:39

Properties

Property NameProperty Value
Molecular Weight310.33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Complexity408
Monoisotopic Mass310.07357612
Exact Mass310.07357612
XLogP1.6
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+0.7746
Human Intestinal AbsorptionHIA+0.9391
Caco-2 PermeabilityCaco2-0.5496
P-glycoprotein SubstrateNon-substrate0.8302
P-glycoprotein InhibitorNon-inhibitor0.8940
Non-inhibitor0.9738
Renal Organic Cation TransporterNon-inhibitor0.8837
Distribution
Subcellular localizationMitochondria0.5734
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7431
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateNon-substrate0.6992
CYP450 1A2 InhibitorNon-inhibitor0.9300
CYP450 2C9 InhibitorNon-inhibitor0.8974
CYP450 2D6 InhibitorNon-inhibitor0.9372
CYP450 2C19 InhibitorNon-inhibitor0.8857
CYP450 3A4 InhibitorNon-inhibitor0.8896
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7330
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9836
Non-inhibitor0.8577
AMES ToxicityNon AMES toxic0.7627
CarcinogensNon-carcinogens0.8503
Fish ToxicityLow FHMT0.5811
Tetrahymena Pyriformis ToxicityHigh TPT0.5902
Honey Bee ToxicityLow HBT0.7830
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5261
Carcinogenicity (Three-class)Non-required0.5392

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7650LogS
Caco-2 Permeability0.8126LogPapp, cm/s
Rat Acute Toxicity1.7307LD50, mol/kg
Fish Toxicity1.8905pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2855pIGC50, 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

N4-Acetyl-Sulfadimethoxin		 

FRCD

Link

References

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