Ethoate-methyl (Predicted)

Basic Info

FADB-China IDP2129
Molecular NameEthoate-methyl
Basis for prediction Dimethoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7838
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9425
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCCNC(=O)CSP(=S)(OC)OC
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+0.9781
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2-0.5458
P-glycoprotein SubstrateNon-substrate0.7409
P-glycoprotein InhibitorNon-inhibitor0.6998
Non-inhibitor0.9852
Renal Organic Cation TransporterNon-inhibitor0.9393
Distribution
Subcellular localizationMitochondria0.5657
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7865
CYP450 2D6 SubstrateNon-substrate0.7961
CYP450 3A4 SubstrateNon-substrate0.5441
CYP450 1A2 InhibitorNon-inhibitor0.7156
CYP450 2C9 InhibitorNon-inhibitor0.7495
CYP450 2D6 InhibitorNon-inhibitor0.8888
CYP450 2C19 InhibitorNon-inhibitor0.6546
CYP450 3A4 InhibitorNon-inhibitor0.5930
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7096
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9746
Non-inhibitor0.7810
AMES ToxicityNon AMES toxic0.7379
CarcinogensCarcinogens 0.5538
Fish ToxicityLow FHMT0.8171
Tetrahymena Pyriformis ToxicityLow TPT0.6774
Honey Bee ToxicityHigh HBT0.8648
BiodegradationNot ready biodegradable0.8535
Acute Oral ToxicityII0.7254
Carcinogenicity (Three-class)Non-required0.6682

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9103LogS
Caco-2 Permeability0.8391LogPapp, cm/s
Rat Acute Toxicity3.2578LD50, mol/kg
Fish Toxicity2.2432pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4007pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link