Pirimiphos-Ethyl (Predicted)

Basic Info

FADB-China IDP2113
Molecular NamePirimiphos-Ethyl
Basis for prediction Pirimiphos-methyl
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7969
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9551
Similarity (based on MCS)0.9048
2D StructureNo image
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)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+0.9759
Human Intestinal AbsorptionHIA+0.9804
Caco-2 PermeabilityCaco2-0.5417
P-glycoprotein SubstrateNon-substrate0.7055
P-glycoprotein InhibitorNon-inhibitor0.5752
Non-inhibitor0.9906
Renal Organic Cation TransporterNon-inhibitor0.8505
Distribution
Subcellular localizationMitochondria0.4732
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7792
CYP450 2D6 SubstrateNon-substrate0.7382
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.5541
CYP450 2C9 InhibitorNon-inhibitor0.6112
CYP450 2D6 InhibitorNon-inhibitor0.8912
CYP450 2C19 InhibitorNon-inhibitor0.5527
CYP450 3A4 InhibitorNon-inhibitor0.5418
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8089
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8733
Non-inhibitor0.7680
AMES ToxicityNon AMES toxic0.6895
CarcinogensNon-carcinogens0.7193
Fish ToxicityLow FHMT0.5596
Tetrahymena Pyriformis ToxicityHigh TPT0.7471
Honey Bee ToxicityHigh HBT0.7855
BiodegradationNot ready biodegradable0.9835
Acute Oral ToxicityII0.7258
Carcinogenicity (Three-class)Non-required0.6036

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9170LogS
Caco-2 Permeability1.1026LogPapp, cm/s
Rat Acute Toxicity3.3457LD50, mol/kg
Fish Toxicity1.7430pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3476pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link