Trichlormethiazide (Predicted)

Basic Info

FADB-China IDP2712
Molecular NameTrichlormethiazide
Basis for prediction Hydrochlorothiazide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7998
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
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-0.9431
Human Intestinal AbsorptionHIA+0.9356
Caco-2 PermeabilityCaco2-0.7869
P-glycoprotein SubstrateNon-substrate0.6958
P-glycoprotein InhibitorNon-inhibitor0.8804
Non-inhibitor0.9432
Renal Organic Cation TransporterNon-inhibitor0.8959
Distribution
Subcellular localizationLysosome0.5866
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7173
CYP450 2D6 SubstrateNon-substrate0.8454
CYP450 3A4 SubstrateNon-substrate0.6828
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9454
CYP450 2D6 InhibitorNon-inhibitor0.9582
CYP450 2C19 InhibitorNon-inhibitor0.9611
CYP450 3A4 InhibitorNon-inhibitor0.9325
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9502
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9721
Non-inhibitor0.9276
AMES ToxicityNon AMES toxic0.9209
CarcinogensNon-carcinogens0.8440
Fish ToxicityHigh FHMT0.6368
Tetrahymena Pyriformis ToxicityHigh TPT0.8451
Honey Bee ToxicityLow HBT0.8054
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.6253
Carcinogenicity (Three-class)Non-required0.6511

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7427LogS
Caco-2 Permeability0.0885LogPapp, cm/s
Rat Acute Toxicity1.8282LD50, mol/kg
Fish Toxicity1.8082pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5366pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link