Azaperol

Basic Info

FADB-China IDC0357
Substance NameSedative
Substance Chinese Name镇静剂
Molecular NameAzaperol
Molecular Chinese Name阿扎哌醇
2D StructureNo image
CAS Number2804-05-9
PubChem CID3080589
FormulaC19H24FN3O
IUPAC Name1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-ol
InChI KeyLVXYAFNPMXCRJI-UHFFFAOYSA-N
InChIInChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2
Canonical SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=CC=CC=N3

Isomeric SMILES

C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=CC=CC=N3

CFM-ID 3.0URL Link
Related linksPlanting/breeding, Transportation
Addition PurposesCalm, hypnosis, reduce energy consumption
Molecular Synonyms
        
            Azaperol
        
            2804-05-9
        
            AC1MIVB0
        
            SCHEMBL13532634
        
            LVXYAFNPMXCRJI-UHFFFAOYSA-N
        
            Azaperol 100 microg/mL in Methanol
        
            Azaperol, VETRANAL(TM), analytical standard
        
            Alpha-(4-Fluorophenyl)-4-(2-pyridinyl)-1-piperazinebutanol
        
            1-Piperazinebutanol, alpha-(4-fluorophenyl)-4-(2-pyridinyl)-
        
            1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-ol
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:19

Properties

Property NameProperty Value
Molecular Weight329.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Complexity355
Monoisotopic Mass329.19034057
Exact Mass329.19034057
XLogP3.2
Formal Charge0
Heavy Atom Count24
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9244
Human Intestinal AbsorptionHIA+0.9717
Caco-2 PermeabilityCaco2-0.5370
P-glycoprotein SubstrateSubstrate0.6960
P-glycoprotein InhibitorInhibitor0.5449
Inhibitor0.5135
Renal Organic Cation TransporterInhibitor0.5780
Distribution
Subcellular localizationMitochondria0.7166
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8617
CYP450 2D6 SubstrateNon-substrate0.5058
CYP450 3A4 SubstrateNon-substrate0.6134
CYP450 1A2 InhibitorInhibitor0.8255
CYP450 2C9 InhibitorNon-inhibitor0.7216
CYP450 2D6 InhibitorNon-inhibitor0.7089
CYP450 2C19 InhibitorNon-inhibitor0.9406
CYP450 3A4 InhibitorNon-inhibitor0.8344
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5294
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5177
Inhibitor0.8410
AMES ToxicityNon AMES toxic0.8508
CarcinogensNon-carcinogens0.9020
Fish ToxicityLow FHMT0.5980
Tetrahymena Pyriformis ToxicityHigh TPT0.9560
Honey Bee ToxicityLow HBT0.8949
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.5325
Carcinogenicity (Three-class)Non-required0.5825

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3719LogS
Caco-2 Permeability1.0053LogPapp, cm/s
Rat Acute Toxicity2.9000LD50, mol/kg
Fish Toxicity1.6461pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6015pIGC50, 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

Azaperone		 

CAC Veterinary Drug, ToxCast & Tox21 Chemicals

Link

References

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