Clopamide

Basic Info

FADB-China IDC0542
Substance NameDiuretics
Substance Chinese Name利尿剂
Molecular NameClopamide
Molecular Chinese Name氯帕胺
2D StructureNo image
CAS Number636-54-4
PubChem CID12492
FormulaC14H20ClN3O3S
IUPAC Name4-chloro-N-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide
InChI KeyLBXHRAWDUMTPSE-AOOOYVTPSA-N
InChIInChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+
Canonical SMILES

CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C

Isomeric SMILES

C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Clopamide
        
            Brinaldix
        
            Aquex
        
            Clopamidum
        
            Adurix
        
            Chlosudimeprimyl
        
            Clopamida [INN-Spanish]
        
            UNII-17S83WON0I
        
            636-54-4
        
            Clopamidum [INN-Latin]
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight345.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Complexity498
Monoisotopic Mass345.0913904
Exact Mass345.0913904
XLogP2.3
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count2
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+0.8845
Human Intestinal AbsorptionHIA+0.9850
Caco-2 PermeabilityCaco2-0.6070
P-glycoprotein SubstrateNon-substrate0.6091
P-glycoprotein InhibitorNon-inhibitor0.8306
Non-inhibitor0.9305
Renal Organic Cation TransporterNon-inhibitor0.8290
Distribution
Subcellular localizationMitochondria0.5528
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5910
CYP450 2D6 SubstrateNon-substrate0.8062
CYP450 3A4 SubstrateSubstrate0.5066
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9232
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6906
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9802
Non-inhibitor0.8099
AMES ToxicityNon AMES toxic0.6874
CarcinogensNon-carcinogens0.8479
Fish ToxicityHigh FHMT0.9688
Tetrahymena Pyriformis ToxicityHigh TPT0.9040
Honey Bee ToxicityLow HBT0.8638
BiodegradationNot ready biodegradable0.8656
Acute Oral ToxicityIII0.6018
Carcinogenicity (Three-class)Non-required0.5712

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5848LogS
Caco-2 Permeability0.8643LogPapp, cm/s
Rat Acute Toxicity2.2282LD50, mol/kg
Fish Toxicity1.5673pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4279pIGC50, 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

References

TitleDOI/PubMed/ISSN
Development of a liquid chromatography tandem mass spectrometry method for simultaneous determination of eight adulterants in slimming functional foods. 21899853
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review