Trichloroisocyanuric Acid (Predicted)

Basic Info

FADB-China IDP1546
Molecular NameTrichloroisocyanuric Acid
Basis for prediction Sodium dichloroisocyanurate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5278
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESO=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
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+0.9813
Human Intestinal AbsorptionHIA+0.9949
Caco-2 PermeabilityCaco2-0.5183
P-glycoprotein SubstrateNon-substrate0.8630
P-glycoprotein InhibitorNon-inhibitor0.9316
Non-inhibitor1.0000
Renal Organic Cation TransporterNon-inhibitor0.9000
Distribution
Subcellular localizationMitochondria0.8425
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6985
CYP450 2D6 SubstrateNon-substrate0.8499
CYP450 3A4 SubstrateNon-substrate0.6450
CYP450 1A2 InhibitorNon-inhibitor0.6590
CYP450 2C9 InhibitorNon-inhibitor0.8175
CYP450 2D6 InhibitorNon-inhibitor0.9086
CYP450 2C19 InhibitorNon-inhibitor0.7960
CYP450 3A4 InhibitorNon-inhibitor0.8294
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9693
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8314
Non-inhibitor0.9675
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8871
Fish ToxicityHigh FHMT0.8783
Tetrahymena Pyriformis ToxicityHigh TPT0.9421
Honey Bee ToxicityLow HBT0.8407
BiodegradationNot ready biodegradable0.7808
Acute Oral ToxicityII0.7444
Carcinogenicity (Three-class)Non-required0.6129

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3540LogS
Caco-2 Permeability1.3985LogPapp, cm/s
Rat Acute Toxicity2.7269LD50, mol/kg
Fish Toxicity1.4743pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7963pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link