Ethiazide (Predicted)

Basic Info

FADB-China IDP2709
Molecular NameEthiazide
Basis for prediction Althiazide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7879
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8718
Similarity (based on MCS)0.7826
2D StructureNo image
SMILESCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
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-0.9065
Human Intestinal AbsorptionHIA+0.9813
Caco-2 PermeabilityCaco2-0.7345
P-glycoprotein SubstrateSubstrate0.5342
P-glycoprotein InhibitorNon-inhibitor0.8319
Non-inhibitor0.9528
Renal Organic Cation TransporterNon-inhibitor0.8984
Distribution
Subcellular localizationLysosome0.6633
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6509
CYP450 2D6 SubstrateNon-substrate0.8389
CYP450 3A4 SubstrateNon-substrate0.6286
CYP450 1A2 InhibitorNon-inhibitor0.5918
CYP450 2C9 InhibitorNon-inhibitor0.8940
CYP450 2D6 InhibitorNon-inhibitor0.9193
CYP450 2C19 InhibitorNon-inhibitor0.9234
CYP450 3A4 InhibitorNon-inhibitor0.8798
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8471
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9560
Non-inhibitor0.9293
AMES ToxicityNon AMES toxic0.8948
CarcinogensNon-carcinogens0.7688
Fish ToxicityHigh FHMT0.7559
Tetrahymena Pyriformis ToxicityHigh TPT0.8591
Honey Bee ToxicityLow HBT0.7810
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.6234
Carcinogenicity (Three-class)Non-required0.6252

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1816LogS
Caco-2 Permeability-0.0638LogPapp, cm/s
Rat Acute Toxicity1.5442LD50, mol/kg
Fish Toxicity1.7179pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4880pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link