2,4-D methyl ester (Predicted)

Basic Info

FADB-China IDP2657
Molecular Name2,4-D methyl ester
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4235
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7399
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOC(=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+0.8987
Human Intestinal AbsorptionHIA+0.9939
Caco-2 PermeabilityCaco2+0.7783
P-glycoprotein SubstrateNon-substrate0.6593
P-glycoprotein InhibitorNon-inhibitor0.8499
Non-inhibitor0.9650
Renal Organic Cation TransporterNon-inhibitor0.7973
Distribution
Subcellular localizationMitochondria0.9201
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7869
CYP450 2D6 SubstrateNon-substrate0.8719
CYP450 3A4 SubstrateNon-substrate0.5341
CYP450 1A2 InhibitorInhibitor0.6243
CYP450 2C9 InhibitorNon-inhibitor0.7019
CYP450 2D6 InhibitorNon-inhibitor0.9594
CYP450 2C19 InhibitorNon-inhibitor0.7803
CYP450 3A4 InhibitorNon-inhibitor0.9439
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6186
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9515
Non-inhibitor0.9424
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8404
Fish ToxicityHigh FHMT0.9401
Tetrahymena Pyriformis ToxicityHigh TPT0.9925
Honey Bee ToxicityHigh HBT0.6657
BiodegradationNot ready biodegradable0.6465
Acute Oral ToxicityIII0.7168
Carcinogenicity (Three-class)Non-required0.6205

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7268LogS
Caco-2 Permeability1.1922LogPapp, cm/s
Rat Acute Toxicity2.4952LD50, mol/kg
Fish Toxicity0.0754pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1508pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link