Hydrochloric Acid (Predicted)

Basic Info

FADB-China IDP0517
Molecular NameHydrochloric Acid
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
SMILESCl
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+0.9794
Human Intestinal AbsorptionHIA+0.9950
Caco-2 PermeabilityCaco2+0.7363
P-glycoprotein SubstrateNon-substrate0.9026
P-glycoprotein InhibitorNon-inhibitor0.9848
Non-inhibitor0.9871
Renal Organic Cation TransporterNon-inhibitor0.9130
Distribution
Subcellular localizationLysosome0.5086
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8116
CYP450 2D6 SubstrateNon-substrate0.6904
CYP450 3A4 SubstrateNon-substrate0.7701
CYP450 1A2 InhibitorNon-inhibitor0.7538
CYP450 2C9 InhibitorNon-inhibitor0.8969
CYP450 2D6 InhibitorNon-inhibitor0.9584
CYP450 2C19 InhibitorNon-inhibitor0.8609
CYP450 3A4 InhibitorNon-inhibitor0.9686
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8869
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9522
Non-inhibitor0.9694
AMES ToxicityNon AMES toxic0.6246
CarcinogensCarcinogens 0.7983
Fish ToxicityHigh FHMT0.5000
Tetrahymena Pyriformis ToxicityHigh TPT0.7346
Honey Bee ToxicityHigh HBT0.8515
BiodegradationNot ready biodegradable0.6134
Acute Oral ToxicityIII0.7632
Carcinogenicity (Three-class)Non-required0.5156

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.0452LogS
Caco-2 Permeability1.5945LogPapp, cm/s
Rat Acute Toxicity1.7902LD50, mol/kg
Fish Toxicity0.9960pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3641pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link