Fenfluramine HCl (Predicted)

Basic Info

FADB-China IDP0122
Molecular NameFenfluramine HCl
Basis for prediction Fenfluramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9811
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9412
2D StructureNo image
SMILESCCNC(C)Cc1cccc(C(F)(F)F)c1.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+0.9785
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6496
P-glycoprotein SubstrateSubstrate0.5370
P-glycoprotein InhibitorNon-inhibitor0.6903
Non-inhibitor0.7580
Renal Organic Cation TransporterNon-inhibitor0.7484
Distribution
Subcellular localizationLysosome0.8226
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8379
CYP450 2D6 SubstrateSubstrate0.7988
CYP450 3A4 SubstrateNon-substrate0.6373
CYP450 1A2 InhibitorInhibitor0.8079
CYP450 2C9 InhibitorNon-inhibitor0.8164
CYP450 2D6 InhibitorInhibitor0.6691
CYP450 2C19 InhibitorNon-inhibitor0.5099
CYP450 3A4 InhibitorNon-inhibitor0.5626
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6080
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9573
Inhibitor0.7746
AMES ToxicityNon AMES toxic0.8272
CarcinogensNon-carcinogens0.5432
Fish ToxicityHigh FHMT0.9738
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityLow HBT0.5972
BiodegradationNot ready biodegradable0.9912
Acute Oral ToxicityII0.6695
Carcinogenicity (Three-class)Non-required0.7417

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0177LogS
Caco-2 Permeability1.2957LogPapp, cm/s
Rat Acute Toxicity3.0085LD50, mol/kg
Fish Toxicity1.3250pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9464pIGC50, ug/L

References

TitleData Sources
Source National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals
PubChem LinkURL Link