Methenamine

Basic Info

FADB-China IDC0215
Substance NameMethenamine
Substance Chinese Name乌洛托品
Molecular NameMethenamine
Molecular Chinese Name六亚甲基四胺
2D StructureNo image
CAS Number100-97-0
PubChem CID4101
FormulaC6H12N4
IUPAC Name1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
InChI KeyVKYKSIONXSXAKP-UHFFFAOYSA-N
InChIInChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
Canonical SMILES

C1N2CN3CN1CN(C2)C3

Isomeric SMILES

C1N2CN3CN1CN(C2)C3

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesAntiseptic
Molecular Synonyms
        
            Methenamine
        
            Hexamethylenetetramine
        
            100-97-0
        
            Hexamine
        
            Urotropine
        
            1,3,5,7-Tetraazaadamantane
        
            Aminoform
        
            Methenamin
        
            Urotropin
        
            Hexamethylenamine
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight140.19
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Complexity84.8
Monoisotopic Mass140.1061964
Exact Mass140.1061964
XLogP0.3
Formal Charge0
Heavy Atom Count10
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+0.9471
Human Intestinal AbsorptionHIA+0.9512
Caco-2 PermeabilityCaco2+0.6422
P-glycoprotein SubstrateNon-substrate0.5751
P-glycoprotein InhibitorNon-inhibitor0.9010
Non-inhibitor0.8233
Renal Organic Cation TransporterInhibitor0.5844
Distribution
Subcellular localizationMitochondria0.4811
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9050
CYP450 2D6 SubstrateNon-substrate0.5443
CYP450 3A4 SubstrateNon-substrate0.7343
CYP450 1A2 InhibitorNon-inhibitor0.7688
CYP450 2C9 InhibitorNon-inhibitor0.9102
CYP450 2D6 InhibitorNon-inhibitor0.9345
CYP450 2C19 InhibitorNon-inhibitor0.9041
CYP450 3A4 InhibitorNon-inhibitor0.9119
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5775
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7993
Non-inhibitor0.8231
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9039
Fish ToxicityLow FHMT0.8572
Tetrahymena Pyriformis ToxicityHigh TPT0.5443
Honey Bee ToxicityLow HBT0.6625
BiodegradationNot ready biodegradable0.9559
Acute Oral ToxicityI0.7900
Carcinogenicity (Three-class)Non-required0.7096

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9589LogS
Caco-2 Permeability1.4964LogPapp, cm/s
Rat Acute Toxicity3.8831LD50, mol/kg
Fish Toxicity4.5724pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3642pIGC50, ug/L

Related Foods

FADB-China ID F0001
Food Image No Pictures
Food Name Dried beancurd stick
Food Chinese Name 腐竹
Food Type Processed food
References None
FADB-China ID F0081
Food Image No Pictures
Food Name Rice noodle
Food Chinese Name 米线
Food Type Processed food
References None

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

1,3,5-Triazine, hexahydro-1,3,5-trimethyl-		 

HPV EPA Chemicals, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN