Phentermine

Basic Info

FADB-China IDC0462
Substance NameAnorexics
Substance Chinese Name抑制食欲药物
Molecular NamePhentermine
Molecular Chinese Name芬特明
2D StructureNo image
CAS Number122-09-8
PubChem CID4771
FormulaC10H15N
IUPAC Name2-methyl-1-phenylpropan-2-amine
InChI KeyDHHVAGZRUROJKS-UHFFFAOYSA-N
InChIInChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
Canonical SMILES

CC(C)(CC1=CC=CC=C1)N

Isomeric SMILES

CC(C)(CC1=CC=CC=C1)N

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Phentermine
        
            Duromine
        
            122-09-8
        
            Ionamin
        
            Normephentermine
        
            1,1-Dimethyl-2-phenylethylamine
        
            Lipopill
        
            Lonamin
        
            Mirapront
        
            2-methyl-1-phenylpropan-2-amine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight149.23
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Complexity112
Monoisotopic Mass149.12044949
Exact Mass149.12044949
XLogP1.9
Formal Charge0
Heavy Atom Count11
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+0.9590
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.7688
P-glycoprotein SubstrateNon-substrate0.6477
P-glycoprotein InhibitorNon-inhibitor0.9340
Non-inhibitor0.9801
Renal Organic Cation TransporterNon-inhibitor0.8236
Distribution
Subcellular localizationLysosome0.9391
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8411
CYP450 2D6 SubstrateSubstrate0.7204
CYP450 3A4 SubstrateNon-substrate0.6493
CYP450 1A2 InhibitorNon-inhibitor0.7962
CYP450 2C9 InhibitorNon-inhibitor0.8861
CYP450 2D6 InhibitorInhibitor0.7825
CYP450 2C19 InhibitorNon-inhibitor0.8996
CYP450 3A4 InhibitorNon-inhibitor0.7348
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8782
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9867
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.9681
CarcinogensNon-carcinogens0.6949
Fish ToxicityHigh FHMT0.8001
Tetrahymena Pyriformis ToxicityHigh TPT0.8904
Honey Bee ToxicityLow HBT0.5353
BiodegradationNot ready biodegradable0.9303
Acute Oral ToxicityII0.5831
Carcinogenicity (Three-class)Non-required0.6848

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2608LogS
Caco-2 Permeability1.4281LogPapp, cm/s
Rat Acute Toxicity2.8400LD50, mol/kg
Fish Toxicity1.1120pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3801pIGC50, 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

Mephentermine		 

DrugBank,

Link


No Image

Amphetamine		 

DrugBank, ToxinDB, T3DB,

Link


No Image

Dextroamphetamine		 

DrugBank, ToxinDB, T3DB,

Link


No Image

AMPHETAMINE		 

DrugBank, ToxinDB, T3DB,

Link


No Image

Mephentermine hemisulfate		 

ToxCast & Tox21 Chemicals

Link


No Image

Chlorphentermine		 

DrugBank

Link


No Image

Clortermine		 

DrugBank

Link


No Image

Dextroamphetamine		 

DrugBank, ToxinDB, T3DB,

Link


No Image

Isobutylbenzene		 

DrugBank, HPV EPA Chemicals, ToxCast & Tox21 Chemicals

Link

References

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