Benfluorex hydrochloride (Predicted)

Basic Info

FADB-China IDP0128
Molecular NameBenfluorex hydrochloride
Basis for prediction Benfluorex
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9886
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9615
2D StructureNo image
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9661
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6277
P-glycoprotein SubstrateSubstrate0.6003
P-glycoprotein InhibitorInhibitor0.6878
Inhibitor0.5998
Renal Organic Cation TransporterNon-inhibitor0.6111
Distribution
Subcellular localizationMitochondria0.6400
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7579
CYP450 2D6 SubstrateNon-substrate0.6135
CYP450 3A4 SubstrateNon-substrate0.6017
CYP450 1A2 InhibitorInhibitor0.8660
CYP450 2C9 InhibitorNon-inhibitor0.8743
CYP450 2D6 InhibitorInhibitor0.8388
CYP450 2C19 InhibitorNon-inhibitor0.8298
CYP450 3A4 InhibitorInhibitor0.8514
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7248
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8556
Inhibitor0.8377
AMES ToxicityNon AMES toxic0.7386
CarcinogensNon-carcinogens0.8034
Fish ToxicityHigh FHMT0.9929
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityLow HBT0.7004
BiodegradationNot ready biodegradable0.9935
Acute Oral ToxicityIII0.4652
Carcinogenicity (Three-class)Non-required0.5479

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.8585LogS
Caco-2 Permeability1.2563LogPapp, cm/s
Rat Acute Toxicity2.6885LD50, mol/kg
Fish Toxicity0.9022pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8818pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link