Methyclothiazide

Basic Info

FADB-China IDC0548
Substance NameDiuretics
Substance Chinese Name利尿剂
Molecular NameMethyclothiazide
Molecular Chinese Name甲氯噻嗪
2D StructureNo image
CAS Number135-07-9
PubChem CID4121
FormulaC9H11Cl2N3O4S2
IUPAC Name6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
InChI KeyCESYKOGBSMNBPD-UHFFFAOYSA-N
InChIInChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
Canonical SMILES

CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl

Isomeric SMILES

CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Methyclothiazide
        
            Enduron
        
            Aquatensen
        
            Methyclothiazid
        
            Duretic
        
            Methycyclothiazide
        
            Enduronum
        
            Naturon
        
            135-07-9
        
            Methychlothiazide
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight360.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Complexity571
Monoisotopic Mass358.9568036
Exact Mass358.9568036
XLogP1.4
Formal Charge0
Heavy Atom Count20
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.6866
Human Intestinal AbsorptionHIA+0.9834
Caco-2 PermeabilityCaco2-0.6992
P-glycoprotein SubstrateSubstrate0.5317
P-glycoprotein InhibitorNon-inhibitor0.8518
Non-inhibitor0.8888
Renal Organic Cation TransporterNon-inhibitor0.8177
Distribution
Subcellular localizationLysosome0.6115
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6310
CYP450 2D6 SubstrateNon-substrate0.8261
CYP450 3A4 SubstrateNon-substrate0.5320
CYP450 1A2 InhibitorNon-inhibitor0.6883
CYP450 2C9 InhibitorNon-inhibitor0.6493
CYP450 2D6 InhibitorNon-inhibitor0.8580
CYP450 2C19 InhibitorNon-inhibitor0.8080
CYP450 3A4 InhibitorInhibitor0.5094
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9384
Non-inhibitor0.9318
AMES ToxicityNon AMES toxic0.8905
CarcinogensNon-carcinogens0.8200
Fish ToxicityHigh FHMT0.8422
Tetrahymena Pyriformis ToxicityHigh TPT0.8689
Honey Bee ToxicityLow HBT0.8038
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityIII0.8037
Carcinogenicity (Three-class)Non-required0.6289

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4651LogS
Caco-2 Permeability0.1758LogPapp, cm/s
Rat Acute Toxicity1.9853LD50, mol/kg
Fish Toxicity1.6368pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5362pIGC50, ug/L

Related Foods

FADB-China ID F0142
Food Image No Pictures
Food Name Plant food supplements
Food Chinese Name 植物食品补充剂
Food Type Processed food
References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Hydrochlorothiazide		 

DrugBank, IARC Carcinogens Group 2B, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review