Mephentermine

Basic Info

FADB-China IDC0483
Substance NameAnorexics
Substance Chinese Name抑制食欲药物
Molecular NameMephentermine
Molecular Chinese Name美芬丁胺
2D StructureNo image
CAS NumberNone
PubChem CID3677
FormulaC11H17N
IUPAC NameN,2-dimethyl-1-phenylpropan-2-amine
InChI KeyRXQCGGRTAILOIN-UHFFFAOYSA-N
InChIInChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
Canonical SMILES

CC(C)(CC1=CC=CC=C1)NC

Isomeric SMILES

CC(C)(CC1=CC=CC=C1)NC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            MEPHENTERMINE
        
            Mephenterdrine
        
            Mephenterdrinum
        
            Mephetedrine
        
            Mefentermin
        
            Mephine
        
            Vialin
        
            Wyfentermina
        
            Mefenterdrin
        
            N-Methylphentermine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight163.26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Complexity123
Monoisotopic Mass163.13609955
Exact Mass163.13609955
XLogP2.4
Formal Charge0
Heavy Atom Count12
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+0.9664
Human Intestinal AbsorptionHIA+0.9925
Caco-2 PermeabilityCaco2+0.7962
P-glycoprotein SubstrateNon-substrate0.5711
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.9574
Renal Organic Cation TransporterNon-inhibitor0.7750
Distribution
Subcellular localizationLysosome0.8276
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7797
CYP450 2D6 SubstrateSubstrate0.7109
CYP450 3A4 SubstrateNon-substrate0.5507
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9230
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8388
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8682
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9804
Non-inhibitor0.8720
AMES ToxicityNon AMES toxic0.9790
CarcinogensNon-carcinogens0.8079
Fish ToxicityHigh FHMT0.9270
Tetrahymena Pyriformis ToxicityHigh TPT0.9667
Honey Bee ToxicityHigh HBT0.5449
BiodegradationNot ready biodegradable0.9633
Acute Oral ToxicityII0.5433
Carcinogenicity (Three-class)Non-required0.6960

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0962LogS
Caco-2 Permeability1.7616LogPapp, cm/s
Rat Acute Toxicity2.8952LD50, mol/kg
Fish Toxicity0.5953pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0216pIGC50, 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

Phentermine		 

DrugBank, ToxinDB, T3DB,

Link


No Image

Methamphetamine		 

DrugBank, , National Health Commission of the People's Republic of China, T3DB

Link


No Image

METHAMPHETAMINE		 

DrugBank, , National Health Commission of the People's Republic of China, T3DB

Link


No Image

Phentermine		 

DrugBank, ToxinDB, T3DB,

Link


No Image

Amphetamine, ethyl		 

FRCD

Link


No Image

Dimetamfetamine		 

ToxCast & Tox21 Chemicals

Link


No Image

S-(+)-Methamphetamine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Dl-Methamphetamine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

(S)-(+)-N-Ethylamphetamine hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

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