N-mono-desmethylsibutramine

Basic Info

FADB-China IDC0472
Substance NameAnorexics
Substance Chinese Name抑制食欲药物
Molecular NameN-mono-desmethylsibutramine
Molecular Chinese NameN-单去甲基西布曲明盐酸盐
2D StructureNo image
CAS Number50-47-5
PubChem CID2995
FormulaC18H22N2
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
InChI KeyHCYAFALTSJYZDH-UHFFFAOYSA-N
InChIInChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
Canonical SMILES

CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31

Isomeric SMILES

CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Desipramine
        
            Norimipramine
        
            Desipramin
        
            Demethylimipramine
        
            Monodemethylimipramine
        
            50-47-5
        
            Desimipramine
        
            Dimethylimipramine
        
            Dezipramine
        
            Desmethylimipramine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight266.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity267
Monoisotopic Mass266.17829872
Exact Mass266.17829872
XLogP4.9
Formal Charge0
Heavy Atom Count20
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+0.9854
Human Intestinal AbsorptionHIA+0.9958
Caco-2 PermeabilityCaco2+0.8868
P-glycoprotein SubstrateSubstrate0.7945
P-glycoprotein InhibitorInhibitor0.8564
Non-inhibitor0.6353
Renal Organic Cation TransporterInhibitor0.7955
Distribution
Subcellular localizationLysosome0.7715
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7684
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateNon-substrate0.5117
CYP450 1A2 InhibitorInhibitor0.9029
CYP450 2C9 InhibitorNon-inhibitor0.9125
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorNon-inhibitor0.9241
CYP450 3A4 InhibitorInhibitor0.7440
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8478
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8569
Inhibitor0.8604
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9476
Fish ToxicityHigh FHMT0.9315
Tetrahymena Pyriformis ToxicityHigh TPT0.9326
Honey Bee ToxicityLow HBT0.8222
BiodegradationNot ready biodegradable0.9686
Acute Oral ToxicityII0.7393
Carcinogenicity (Three-class)Non-required0.7631

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7225LogS
Caco-2 Permeability1.2879LogPapp, cm/s
Rat Acute Toxicity2.8197LD50, mol/kg
Fish Toxicity1.1677pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5525pIGC50, 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

Imipramine		 

FRCD

Link


No Image

Desipramine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Trimipramine		 

DrugBank, , T3DB

Link


No Image

Imipramine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Trimipramine maleate		 

ToxCast & Tox21 Chemicals

Link


No Image

Desmethylclomipramine		 

FRCD

Link


No Image

Imipramine, oxide		 

FRCD

Link


No Image

Clomipramine		 

FRCD

Link


No Image

Clomipramine		 

FRCD

Link

References

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