2,4-Dichlorophenoxyacetate (Predicted)

Basic Info

FADB-China IDP2649
Molecular Name2,4-Dichlorophenoxyacetate
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4444
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7758
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=C([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+0.9418
Human Intestinal AbsorptionHIA+0.9280
Caco-2 PermeabilityCaco2+0.7188
P-glycoprotein SubstrateNon-substrate0.7910
P-glycoprotein InhibitorNon-inhibitor0.9029
Non-inhibitor0.9572
Renal Organic Cation TransporterNon-inhibitor0.8468
Distribution
Subcellular localizationMitochondria0.9206
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8447
CYP450 2D6 SubstrateNon-substrate0.8905
CYP450 3A4 SubstrateNon-substrate0.6089
CYP450 1A2 InhibitorInhibitor0.6084
CYP450 2C9 InhibitorNon-inhibitor0.6389
CYP450 2D6 InhibitorNon-inhibitor0.9437
CYP450 2C19 InhibitorNon-inhibitor0.7901
CYP450 3A4 InhibitorNon-inhibitor0.9480
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6028
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9395
Non-inhibitor0.9380
AMES ToxicityNon AMES toxic0.9125
CarcinogensNon-carcinogens0.8200
Fish ToxicityHigh FHMT0.9149
Tetrahymena Pyriformis ToxicityHigh TPT0.9955
Honey Bee ToxicityHigh HBT0.6566
BiodegradationReady biodegradable0.7360
Acute Oral ToxicityII0.4551
Carcinogenicity (Three-class)Non-required0.5930

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9120LogS
Caco-2 Permeability1.1486LogPapp, cm/s
Rat Acute Toxicity2.5845LD50, mol/kg
Fish Toxicity-0.0377pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6597pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link