Propionylpromazine

Basic Info

FADB-China IDC0354
Substance NameSedative
Substance Chinese Name镇静剂
Molecular NamePropionylpromazine
Molecular Chinese Name丙酰二甲氨基丙吩噻嗪
2D StructureNo image
CAS NumberNone
PubChem CID24352
FormulaC20H24N2OS
IUPAC Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
InChI KeyZQTVCQIJTREKSP-UHFFFAOYSA-N
InChIInChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3
Canonical SMILES

CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C

Isomeric SMILES

CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C

CFM-ID 3.0URL Link
Related linksPlanting/breeding, Transportation
Addition PurposesCalm, hypnosis, reduce energy consumption
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:18

Properties

Property NameProperty Value
Molecular Weight340.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Complexity428
Monoisotopic Mass340.16093458
Exact Mass340.16093458
XLogP4.7
Formal Charge0
Heavy Atom Count24
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+0.9852
Human Intestinal AbsorptionHIA+0.9926
Caco-2 PermeabilityCaco2+0.7776
P-glycoprotein SubstrateSubstrate0.8298
P-glycoprotein InhibitorInhibitor0.8827
Inhibitor0.5576
Renal Organic Cation TransporterInhibitor0.6372
Distribution
Subcellular localizationPlasma membrane0.4586
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7818
CYP450 2D6 SubstrateSubstrate0.7478
CYP450 3A4 SubstrateSubstrate0.6501
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8933
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8976
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6821
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9541
Inhibitor0.7619
AMES ToxicityNon AMES toxic0.8320
CarcinogensNon-carcinogens0.8937
Fish ToxicityHigh FHMT0.5399
Tetrahymena Pyriformis ToxicityHigh TPT0.7875
Honey Bee ToxicityLow HBT0.7414
BiodegradationNot ready biodegradable0.9797
Acute Oral ToxicityIII0.7407
Carcinogenicity (Three-class)Non-required0.7026

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1882LogS
Caco-2 Permeability1.6875LogPapp, cm/s
Rat Acute Toxicity2.8641LD50, mol/kg
Fish Toxicity1.5978pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7091pIGC50, 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


No Image

Acepromazine		 

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

Link


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Acetylpromazine		 

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

Link


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Aceprometazine		 

DrugBank,

Link


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Acetophenazine		 

DrugBank

Link


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Propiomazine		 

DrugBank, T3DB

Link


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Carphenazine		 

DrugBank, T3DB

Link


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Piperacetazine		 

ToxCast & Tox21 Chemicals

Link


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Acetophenazine dimaleate		 

ToxCast & Tox21 Chemicals

Link


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Ethymemazine		 

FRCD

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Acetopromazine maleate		 

ToxCast & Tox21 Chemicals

Link


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Butaperazine		 

FRCD

Link


No Image

Carphenazine		 

FRCD

Link

References

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