5-hydroxyseselin

Basic Info

FADB-China IDC0263
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular Name5-hydroxyseselin
Molecular Chinese Name5-羟基邪蒿内酯
2D StructureNo image
CAS NumberNone
PubChem CID1334023
FormulaC24H33N3O
IUPAC Name1-(2-methoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine
InChI KeyRZZOFHVPWHZYRI-UHFFFAOYSA-N
InChIInChI=1S/C24H33N3O/c1-20-6-5-7-21(18-20)19-25-12-10-22(11-13-25)26-14-16-27(17-15-26)23-8-3-4-9-24(23)28-2/h3-9,18,22H,10-17,19H2,1-2H3
Canonical SMILES

CC1=CC(=CC=C1)CN2CCC(CC2)N3CCN(CC3)C4=CC=CC=C4OC

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCC(CC2)N3CCN(CC3)C4=CC=CC=C4OC

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            1-(2-methoxyphenyl)-4-[1-(3-methylbenzyl)piperidin-4-yl]piperazine
        
            AC1LPLMH
        
            Cambridge id 6708762
        
            ZINC1166908
        
            STK094501
        
            AKOS001656886
        
            MCULE-7591045501
        
            AT-057/43318213
        
            1-(2-methoxyphenyl)-4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]piperazine
        
            1-(2-methoxyphenyl)-4-[1-(3-methylbenzyl)-4-piperidinyl]piperazine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight379.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity457
Monoisotopic Mass379.2623627
Exact Mass379.2623627
XLogP4.3
Formal Charge0
Heavy Atom Count28
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+0.9862
Human Intestinal AbsorptionHIA+0.9667
Caco-2 PermeabilityCaco2+0.5351
P-glycoprotein SubstrateSubstrate0.7507
P-glycoprotein InhibitorInhibitor0.7649
Inhibitor0.8626
Renal Organic Cation TransporterInhibitor0.6960
Distribution
Subcellular localizationMitochondria0.8273
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8204
CYP450 2D6 SubstrateSubstrate0.5493
CYP450 3A4 SubstrateSubstrate0.6568
CYP450 1A2 InhibitorNon-inhibitor0.6009
CYP450 2C9 InhibitorNon-inhibitor0.9021
CYP450 2D6 InhibitorInhibitor0.6566
CYP450 2C19 InhibitorNon-inhibitor0.5867
CYP450 3A4 InhibitorNon-inhibitor0.6459
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8660
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.6129
Inhibitor0.8708
AMES ToxicityNon AMES toxic0.7420
CarcinogensNon-carcinogens0.9319
Fish ToxicityHigh FHMT0.8670
Tetrahymena Pyriformis ToxicityLow TPT0.5999
Honey Bee ToxicityLow HBT0.8444
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6739
Carcinogenicity (Three-class)Non-required0.6074

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4718LogS
Caco-2 Permeability1.1020LogPapp, cm/s
Rat Acute Toxicity2.8290LD50, mol/kg
Fish Toxicity1.4517pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4188pIGC50, ug/L

Related Foods

FADB-China ID F0092
Food Image No Pictures
Food Name Drinks
Food Chinese Name 饮料
Food Type Processed food
References None

References

TitleDOI/PubMed/ISSN