2-Fluoroamfetamine (2-FA) (Predicted)

Basic Info

FADB-China IDP2568
Molecular Name2-Fluoroamfetamine (2-FA)
Basis for prediction Amphetamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5797
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6689
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC(N)Cc1ccccc1F
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+0.9835
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.7920
P-glycoprotein SubstrateNon-substrate0.7302
P-glycoprotein InhibitorNon-inhibitor0.7463
Non-inhibitor0.9893
Renal Organic Cation TransporterNon-inhibitor0.8139
Distribution
Subcellular localizationLysosome0.7955
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8382
CYP450 2D6 SubstrateSubstrate0.6697
CYP450 3A4 SubstrateNon-substrate0.7221
CYP450 1A2 InhibitorInhibitor0.8718
CYP450 2C9 InhibitorNon-inhibitor0.7642
CYP450 2D6 InhibitorInhibitor0.5489
CYP450 2C19 InhibitorNon-inhibitor0.8078
CYP450 3A4 InhibitorNon-inhibitor0.7712
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6591
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9558
Non-inhibitor0.7620
AMES ToxicityNon AMES toxic0.7402
CarcinogensNon-carcinogens0.6535
Fish ToxicityHigh FHMT0.8987
Tetrahymena Pyriformis ToxicityHigh TPT0.9749
Honey Bee ToxicityLow HBT0.6689
BiodegradationNot ready biodegradable0.9813
Acute Oral ToxicityI0.4447
Carcinogenicity (Three-class)Non-required0.7713

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7685LogS
Caco-2 Permeability1.5063LogPapp, cm/s
Rat Acute Toxicity3.0900LD50, mol/kg
Fish Toxicity1.5226pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2223pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link