4-Fluoroamfetamine (4-FA) (Predicted)

Basic Info

FADB-China IDP2570
Molecular Name4-Fluoroamfetamine (4-FA)
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7769
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(N)Cc1ccc(F)cc1
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+0.9827
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.7972
P-glycoprotein SubstrateNon-substrate0.7362
P-glycoprotein InhibitorNon-inhibitor0.8532
Non-inhibitor0.9835
Renal Organic Cation TransporterNon-inhibitor0.8129
Distribution
Subcellular localizationLysosome0.8962
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8482
CYP450 2D6 SubstrateSubstrate0.7527
CYP450 3A4 SubstrateNon-substrate0.7384
CYP450 1A2 InhibitorInhibitor0.7744
CYP450 2C9 InhibitorNon-inhibitor0.8311
CYP450 2D6 InhibitorInhibitor0.6143
CYP450 2C19 InhibitorNon-inhibitor0.8163
CYP450 3A4 InhibitorNon-inhibitor0.7701
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8017
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9546
Non-inhibitor0.7865
AMES ToxicityNon AMES toxic0.7789
CarcinogensNon-carcinogens0.6379
Fish ToxicityHigh FHMT0.8645
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.6044
BiodegradationNot ready biodegradable0.9783
Acute Oral ToxicityI0.6968
Carcinogenicity (Three-class)Non-required0.7511

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6282LogS
Caco-2 Permeability1.4322LogPapp, cm/s
Rat Acute Toxicity3.3111LD50, mol/kg
Fish Toxicity1.4734pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0391pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link