Norfenfluramine (Predicted)

Basic Info

FADB-China IDP2523
Molecular NameNorfenfluramine
Basis for prediction Fenfluramine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7708
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9027
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC(N)Cc1cccc(C(F)(F)F)c1
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+0.9847
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7483
P-glycoprotein SubstrateNon-substrate0.7526
P-glycoprotein InhibitorNon-inhibitor0.8526
Non-inhibitor0.9276
Renal Organic Cation TransporterNon-inhibitor0.8333
Distribution
Subcellular localizationLysosome0.8376
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8335
CYP450 2D6 SubstrateSubstrate0.7982
CYP450 3A4 SubstrateNon-substrate0.7332
CYP450 1A2 InhibitorInhibitor0.6915
CYP450 2C9 InhibitorNon-inhibitor0.8367
CYP450 2D6 InhibitorNon-inhibitor0.5512
CYP450 2C19 InhibitorNon-inhibitor0.6902
CYP450 3A4 InhibitorNon-inhibitor0.5370
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7921
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9753
Non-inhibitor0.7471
AMES ToxicityNon AMES toxic0.8944
CarcinogensNon-carcinogens0.6562
Fish ToxicityHigh FHMT0.8925
Tetrahymena Pyriformis ToxicityHigh TPT0.9955
Honey Bee ToxicityLow HBT0.5078
BiodegradationNot ready biodegradable0.9823
Acute Oral ToxicityI0.4694
Carcinogenicity (Three-class)Non-required0.7614

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0406LogS
Caco-2 Permeability1.3534LogPapp, cm/s
Rat Acute Toxicity3.0708LD50, mol/kg
Fish Toxicity1.3498pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5326pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link