Chromium(Iii) Fluoride (Predicted)

Basic Info

FADB-China IDP0572
Molecular NameChromium(Iii) Fluoride
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[Cr].[F-].[F-].[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+0.9802
Human Intestinal AbsorptionHIA+0.9455
Caco-2 PermeabilityCaco2+0.6766
P-glycoprotein SubstrateNon-substrate0.8955
P-glycoprotein InhibitorNon-inhibitor0.9771
Non-inhibitor0.9811
Renal Organic Cation TransporterNon-inhibitor0.9265
Distribution
Subcellular localizationLysosome0.4923
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8432
CYP450 2D6 SubstrateNon-substrate0.7518
CYP450 3A4 SubstrateNon-substrate0.7868
CYP450 1A2 InhibitorNon-inhibitor0.7747
CYP450 2C9 InhibitorNon-inhibitor0.8759
CYP450 2D6 InhibitorNon-inhibitor0.9368
CYP450 2C19 InhibitorNon-inhibitor0.8994
CYP450 3A4 InhibitorNon-inhibitor0.9593
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9210
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9658
Non-inhibitor0.9521
AMES ToxicityNon AMES toxic0.8477
CarcinogensCarcinogens 0.7254
Fish ToxicityLow FHMT0.5773
Tetrahymena Pyriformis ToxicityHigh TPT0.6714
Honey Bee ToxicityHigh HBT0.8033
BiodegradationNot ready biodegradable0.5866
Acute Oral ToxicityIII0.6726
Carcinogenicity (Three-class)Non-required0.4742

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.7445LogS
Caco-2 Permeability1.5369LogPapp, cm/s
Rat Acute Toxicity2.3922LD50, mol/kg
Fish Toxicity1.0184pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0745pIGC50, ug/L

References

TitleData Sources
Source FRCD, T3DB
PubChem LinkURL Link