Chlorpromazine

Basic Info

FADB-China IDC0214
Substance NameSedative
Substance Chinese Name镇静剂
Molecular NameChlorpromazine
Molecular Chinese Name氯丙嗪
2D StructureNo image
CAS Number50-53-3
PubChem CID2726
FormulaC17H19ClN2S
IUPAC Name3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine
InChI KeyZPEIMTDSQAKGNT-UHFFFAOYSA-N
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
Canonical SMILES

CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

Isomeric SMILES

CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesCalm, hypnosis, reduce energy consumption
Molecular Synonyms
        
            Chlorpromazine
        
            Thorazine
        
            Largactil
        
            Contomin
        
            Chloropromazine
        
            50-53-3
        
            Chlorderazin
        
            Aminazine
        
            Chlorpromados
        
            Fenactil
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:16

Properties

Property NameProperty Value
Molecular Weight318.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity339
Monoisotopic Mass318.0957475
Exact Mass318.0957475
XLogP5.2
Formal Charge0
Heavy Atom Count21
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+0.9795
Human Intestinal AbsorptionHIA+0.9757
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.7870
P-glycoprotein InhibitorInhibitor0.7164
Inhibitor0.8387
Renal Organic Cation TransporterInhibitor0.7557
Distribution
Subcellular localizationLysosome0.7009
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7617
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateSubstrate0.6477
CYP450 1A2 InhibitorInhibitor0.9305
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.9422
CYP450 2C19 InhibitorInhibitor0.5512
CYP450 3A4 InhibitorNon-inhibitor0.9375
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6601
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9536
Inhibitor0.7870
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9309
Fish ToxicityHigh FHMT0.9376
Tetrahymena Pyriformis ToxicityHigh TPT0.9273
Honey Bee ToxicityLow HBT0.8122
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7472
Carcinogenicity (Three-class)Non-required0.7297

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.9474LogS
Caco-2 Permeability1.0622LogPapp, cm/s
Rat Acute Toxicity3.3196LD50, mol/kg
Fish Toxicity1.3654pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8601pIGC50, ug/L

Related Foods

FADB-China ID F0077
Food Image No Pictures
Food Name Pork
Food Chinese Name 猪肉
Food Type Processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


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DrugBank, HPV EPA Chemicals, T3DB

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References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)