Piretanide (Predicted)

Basic Info

FADB-China IDP2631
Molecular NamePiretanide
Basis for prediction Bumetanide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6707
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9338
Similarity (based on MCS)0.7241
2D StructureNo image
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
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+0.6318
Human Intestinal AbsorptionHIA+0.9907
Caco-2 PermeabilityCaco2-0.6466
P-glycoprotein SubstrateNon-substrate0.5237
P-glycoprotein InhibitorNon-inhibitor0.8026
Non-inhibitor0.6635
Renal Organic Cation TransporterNon-inhibitor0.7657
Distribution
Subcellular localizationMitochondria0.5352
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7067
CYP450 2D6 SubstrateNon-substrate0.8032
CYP450 3A4 SubstrateNon-substrate0.5997
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6747
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8480
Inhibitor0.5391
AMES ToxicityNon AMES toxic0.6433
CarcinogensNon-carcinogens0.6985
Fish ToxicityHigh FHMT0.9927
Tetrahymena Pyriformis ToxicityHigh TPT0.6781
Honey Bee ToxicityLow HBT0.7792
BiodegradationNot ready biodegradable0.9786
Acute Oral ToxicityIV0.6165
Carcinogenicity (Three-class)Non-required0.6229

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4301LogS
Caco-2 Permeability0.1201LogPapp, cm/s
Rat Acute Toxicity1.8427LD50, mol/kg
Fish Toxicity1.4664pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3364pIGC50, ug/L

References

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