N-desethyl-pirimiphos-mthyl (Predicted)

Basic Info

FADB-China IDP2115
Molecular NameN-desethyl-pirimiphos-mthyl
Basis for prediction Pirimiphos-methyl
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6957
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9432
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCCNc1nc(C)cc(OP(=S)(OC)OC)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+0.9590
Human Intestinal AbsorptionHIA+0.9886
Caco-2 PermeabilityCaco2-0.5443
P-glycoprotein SubstrateNon-substrate0.8248
P-glycoprotein InhibitorNon-inhibitor0.7151
Non-inhibitor0.9945
Renal Organic Cation TransporterNon-inhibitor0.9086
Distribution
Subcellular localizationMitochondria0.6393
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7662
CYP450 2D6 SubstrateNon-substrate0.7549
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorInhibitor0.5446
CYP450 2C9 InhibitorNon-inhibitor0.6681
CYP450 2D6 InhibitorNon-inhibitor0.9025
CYP450 2C19 InhibitorInhibitor0.5295
CYP450 3A4 InhibitorNon-inhibitor0.7807
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8375
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9211
Non-inhibitor0.8375
AMES ToxicityNon AMES toxic0.6639
CarcinogensNon-carcinogens0.7827
Fish ToxicityLow FHMT0.9114
Tetrahymena Pyriformis ToxicityHigh TPT0.6861
Honey Bee ToxicityHigh HBT0.7900
BiodegradationNot ready biodegradable0.9874
Acute Oral ToxicityIII0.6459
Carcinogenicity (Three-class)Non-required0.5789

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5290LogS
Caco-2 Permeability1.0609LogPapp, cm/s
Rat Acute Toxicity2.6247LD50, mol/kg
Fish Toxicity1.8957pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1984pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link