Dichloroisocyanuric Acid (Predicted)

Basic Info

FADB-China IDP1545
Molecular NameDichloroisocyanuric Acid
Basis for prediction Sodium dichloroisocyanurate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5429
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESO=c1[nH]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+0.9775
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2-0.5349
P-glycoprotein SubstrateNon-substrate0.8489
P-glycoprotein InhibitorNon-inhibitor0.9424
Non-inhibitor0.9975
Renal Organic Cation TransporterNon-inhibitor0.9073
Distribution
Subcellular localizationMitochondria0.8309
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7125
CYP450 2D6 SubstrateNon-substrate0.8623
CYP450 3A4 SubstrateNon-substrate0.6628
CYP450 1A2 InhibitorNon-inhibitor0.6928
CYP450 2C9 InhibitorNon-inhibitor0.8553
CYP450 2D6 InhibitorNon-inhibitor0.9105
CYP450 2C19 InhibitorNon-inhibitor0.8204
CYP450 3A4 InhibitorNon-inhibitor0.8270
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9735
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8041
Non-inhibitor0.9685
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8853
Fish ToxicityHigh FHMT0.8937
Tetrahymena Pyriformis ToxicityHigh TPT0.9430
Honey Bee ToxicityLow HBT0.8648
BiodegradationNot ready biodegradable0.8451
Acute Oral ToxicityIII0.8027
Carcinogenicity (Three-class)Non-required0.6202

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3776LogS
Caco-2 Permeability1.3547LogPapp, cm/s
Rat Acute Toxicity2.2584LD50, mol/kg
Fish Toxicity1.5855pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7171pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link