Chloride (Predicted)

Basic Info

FADB-China IDP0212
Molecular NameChloride
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[Cl-]
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+0.9772
Human Intestinal AbsorptionHIA+0.9445
Caco-2 PermeabilityCaco2+0.7064
P-glycoprotein SubstrateNon-substrate0.9043
P-glycoprotein InhibitorNon-inhibitor0.9904
Non-inhibitor0.9869
Renal Organic Cation TransporterNon-inhibitor0.9199
Distribution
Subcellular localizationLysosome0.4996
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8116
CYP450 2D6 SubstrateNon-substrate0.7048
CYP450 3A4 SubstrateNon-substrate0.7642
CYP450 1A2 InhibitorNon-inhibitor0.7666
CYP450 2C9 InhibitorNon-inhibitor0.8762
CYP450 2D6 InhibitorNon-inhibitor0.9382
CYP450 2C19 InhibitorNon-inhibitor0.8520
CYP450 3A4 InhibitorNon-inhibitor0.9596
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9045
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9433
Non-inhibitor0.9658
AMES ToxicityNon AMES toxic0.6971
CarcinogensCarcinogens 0.7750
Fish ToxicityHigh FHMT0.5193
Tetrahymena Pyriformis ToxicityHigh TPT0.5978
Honey Bee ToxicityHigh HBT0.8323
BiodegradationReady biodegradable0.6832
Acute Oral ToxicityIII0.7458
Carcinogenicity (Three-class)Non-required0.5312

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1286LogS
Caco-2 Permeability1.5397LogPapp, cm/s
Rat Acute Toxicity1.8909LD50, mol/kg
Fish Toxicity1.0259pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2419pIGC50, ug/L

References

TitleData Sources
Source T3DB, OpenFoodTox
PubChem LinkURL Link