Fluoride (Predicted)

Basic Info

FADB-China IDP0209
Molecular NameFluoride
Basis for prediction Sulphur
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.0000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)None
2D StructureNo image
SMILES[F-]
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+0.9822
Human Intestinal AbsorptionHIA+0.9456
Caco-2 PermeabilityCaco2+0.7066
P-glycoprotein SubstrateNon-substrate0.8959
P-glycoprotein InhibitorNon-inhibitor0.9793
Non-inhibitor0.9814
Renal Organic Cation TransporterNon-inhibitor0.9269
Distribution
Subcellular localizationLysosome0.4936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8433
CYP450 2D6 SubstrateNon-substrate0.7451
CYP450 3A4 SubstrateNon-substrate0.7941
CYP450 1A2 InhibitorNon-inhibitor0.7925
CYP450 2C9 InhibitorNon-inhibitor0.8935
CYP450 2D6 InhibitorNon-inhibitor0.9444
CYP450 2C19 InhibitorNon-inhibitor0.9194
CYP450 3A4 InhibitorNon-inhibitor0.9627
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9250
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9658
Non-inhibitor0.9549
AMES ToxicityNon AMES toxic0.8722
CarcinogensCarcinogens 0.7363
Fish ToxicityLow FHMT0.5779
Tetrahymena Pyriformis ToxicityHigh TPT0.6557
Honey Bee ToxicityHigh HBT0.8111
BiodegradationNot ready biodegradable0.5851
Acute Oral ToxicityIII0.6819
Carcinogenicity (Three-class)Non-required0.4669

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.5761LogS
Caco-2 Permeability1.5705LogPapp, cm/s
Rat Acute Toxicity2.3596LD50, mol/kg
Fish Toxicity0.9996pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0413pIGC50, ug/L

References

TitleData Sources
Source T3DB, OpenFoodTox
PubChem LinkURL Link