Acepromazine

Basic Info

FADB-China IDC0352
Substance NameSedative
Substance Chinese Name镇静剂
Molecular NameAcepromazine
Molecular Chinese Name乙酰丙嗪
2D StructureNo image
CAS NumberNone
PubChem CID6077
FormulaC19H22N2OS
IUPAC Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
InChI KeyNOSIYYJFMPDDSA-UHFFFAOYSA-N
InChIInChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
Canonical SMILES

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

Isomeric SMILES

CC(=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
Molecular Synonyms
        
            ACEPROMAZINE
        
            Acetylpromazine
        
            Acetopromazine
        
            Plegicil
        
            Vetranquil
        
            Acetazine
        
            Azepromazine
        
            Atsetozin
        
            Notensil
        
            Acepromazina
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:17

Properties

Property NameProperty Value
Molecular Weight326.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity414
Monoisotopic Mass326.14528451
Exact Mass326.14528451
XLogP4.2
Formal Charge0
Heavy Atom Count23
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+0.9844
Human Intestinal AbsorptionHIA+0.9852
Caco-2 PermeabilityCaco2+0.8203
P-glycoprotein SubstrateSubstrate0.8092
P-glycoprotein InhibitorInhibitor0.8563
Inhibitor0.8570
Renal Organic Cation TransporterInhibitor0.7087
Distribution
Subcellular localizationMitochondria0.4659
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7438
CYP450 2D6 SubstrateSubstrate0.8618
CYP450 3A4 SubstrateSubstrate0.6468
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9319
CYP450 2D6 InhibitorInhibitor0.9115
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9105
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7333
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9537
Inhibitor0.7813
AMES ToxicityNon AMES toxic0.8490
CarcinogensNon-carcinogens0.9292
Fish ToxicityHigh FHMT0.6477
Tetrahymena Pyriformis ToxicityHigh TPT0.6541
Honey Bee ToxicityLow HBT0.7401
BiodegradationNot ready biodegradable0.9829
Acute Oral ToxicityIII0.7696
Carcinogenicity (Three-class)Non-required0.7124

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1744LogS
Caco-2 Permeability1.6575LogPapp, cm/s
Rat Acute Toxicity2.7963LD50, mol/kg
Fish Toxicity1.5114pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7452pIGC50, 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

Propionylpromazine		 

FRCD

Link

References

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