Methyclothiazide (Predicted)

Basic Info

FADB-China IDP2711
Molecular NameMethyclothiazide
Basis for prediction Hydrochlorothiazide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5983
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7368
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=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-0.6866
Human Intestinal AbsorptionHIA+0.9834
Caco-2 PermeabilityCaco2-0.6992
P-glycoprotein SubstrateSubstrate0.5317
P-glycoprotein InhibitorNon-inhibitor0.8518
Non-inhibitor0.8888
Renal Organic Cation TransporterNon-inhibitor0.8177
Distribution
Subcellular localizationLysosome0.6115
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6310
CYP450 2D6 SubstrateNon-substrate0.8261
CYP450 3A4 SubstrateNon-substrate0.5320
CYP450 1A2 InhibitorNon-inhibitor0.6883
CYP450 2C9 InhibitorNon-inhibitor0.6493
CYP450 2D6 InhibitorNon-inhibitor0.8580
CYP450 2C19 InhibitorNon-inhibitor0.8080
CYP450 3A4 InhibitorInhibitor0.5094
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7345
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9384
Non-inhibitor0.9318
AMES ToxicityNon AMES toxic0.8905
CarcinogensNon-carcinogens0.8200
Fish ToxicityHigh FHMT0.8422
Tetrahymena Pyriformis ToxicityHigh TPT0.8689
Honey Bee ToxicityLow HBT0.8038
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityIII0.8037
Carcinogenicity (Three-class)Non-required0.6289

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4651LogS
Caco-2 Permeability0.1758LogPapp, cm/s
Rat Acute Toxicity1.9853LD50, mol/kg
Fish Toxicity1.6368pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5362pIGC50, ug/L

References

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