AGENT ORANGE (Predicted)

Basic Info

FADB-China IDP2661
Molecular NameAGENT ORANGE
Basis for prediction 2,4,5-trichlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4634
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8720
Similarity (based on MCS)0.4000
2D StructureNo image
SMILESCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.CCCCOC(=O)COc1ccc(Cl)cc1Cl
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+0.8850
Human Intestinal AbsorptionHIA+0.9897
Caco-2 PermeabilityCaco2+0.6700
P-glycoprotein SubstrateSubstrate0.6061
P-glycoprotein InhibitorInhibitor0.5435
Non-inhibitor0.6876
Renal Organic Cation TransporterNon-inhibitor0.7628
Distribution
Subcellular localizationMitochondria0.9126
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8286
CYP450 2D6 SubstrateNon-substrate0.8400
CYP450 3A4 SubstrateSubstrate0.5845
CYP450 1A2 InhibitorInhibitor0.8189
CYP450 2C9 InhibitorInhibitor0.7981
CYP450 2D6 InhibitorNon-inhibitor0.9032
CYP450 2C19 InhibitorInhibitor0.7232
CYP450 3A4 InhibitorNon-inhibitor0.8064
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5387
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8525
Non-inhibitor0.5765
AMES ToxicityNon AMES toxic0.9295
CarcinogensNon-carcinogens0.8122
Fish ToxicityHigh FHMT0.9995
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.5265
BiodegradationNot ready biodegradable0.9246
Acute Oral ToxicityIII0.5529
Carcinogenicity (Three-class)Non-required0.5629

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.7996LogS
Caco-2 Permeability0.9895LogPapp, cm/s
Rat Acute Toxicity2.5861LD50, mol/kg
Fish Toxicity-0.5977pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6336pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link