Dicrotophos (Predicted)

Basic Info

FADB-China IDP2095
Molecular NameDicrotophos
Basis for prediction Monocrotophos
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7381
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9244
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESCOP(=O)(OC)OC(C)=CC(=O)N(C)C
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+0.9533
Human Intestinal AbsorptionHIA+0.9249
Caco-2 PermeabilityCaco2-0.5221
P-glycoprotein SubstrateNon-substrate0.8249
P-glycoprotein InhibitorNon-inhibitor0.6201
Non-inhibitor0.9259
Renal Organic Cation TransporterNon-inhibitor0.9505
Distribution
Subcellular localizationMitochondria0.7696
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8254
CYP450 2D6 SubstrateNon-substrate0.8305
CYP450 3A4 SubstrateSubstrate0.5688
CYP450 1A2 InhibitorNon-inhibitor0.8048
CYP450 2C9 InhibitorNon-inhibitor0.8037
CYP450 2D6 InhibitorNon-inhibitor0.9281
CYP450 2C19 InhibitorNon-inhibitor0.7479
CYP450 3A4 InhibitorNon-inhibitor0.8067
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9517
Non-inhibitor0.9441
AMES ToxicityAMES toxic0.8143
CarcinogensCarcinogens 0.6839
Fish ToxicityLow FHMT0.5587
Tetrahymena Pyriformis ToxicityLow TPT0.6365
Honey Bee ToxicityHigh HBT0.8798
BiodegradationReady biodegradable0.7555
Acute Oral ToxicityI0.7735
Carcinogenicity (Three-class)Non-required0.4990

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2437LogS
Caco-2 Permeability0.7045LogPapp, cm/s
Rat Acute Toxicity4.2922LD50, mol/kg
Fish Toxicity1.1054pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3714pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link