2,4,5-Trichlorophenoxyacetic Acid (Predicted)

Basic Info

FADB-China IDP2647
Molecular Name2,4,5-Trichlorophenoxyacetic Acid
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4286
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6598
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C(O)COc1cc(Cl)c(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+0.8557
Human Intestinal AbsorptionHIA+0.9816
Caco-2 PermeabilityCaco2+0.6887
P-glycoprotein SubstrateNon-substrate0.7235
P-glycoprotein InhibitorNon-inhibitor0.8575
Non-inhibitor0.9401
Renal Organic Cation TransporterNon-inhibitor0.8826
Distribution
Subcellular localizationMitochondria0.9357
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8190
CYP450 2D6 SubstrateNon-substrate0.9047
CYP450 3A4 SubstrateNon-substrate0.6519
CYP450 1A2 InhibitorNon-inhibitor0.9183
CYP450 2C9 InhibitorNon-inhibitor0.9339
CYP450 2D6 InhibitorNon-inhibitor0.9594
CYP450 2C19 InhibitorNon-inhibitor0.9812
CYP450 3A4 InhibitorNon-inhibitor0.9559
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8594
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9632
Non-inhibitor0.9239
AMES ToxicityNon AMES toxic0.9650
CarcinogensNon-carcinogens0.8398
Fish ToxicityHigh FHMT0.8980
Tetrahymena Pyriformis ToxicityHigh TPT0.9987
Honey Bee ToxicityHigh HBT0.6451
BiodegradationNot ready biodegradable0.6648
Acute Oral ToxicityII0.7505
Carcinogenicity (Three-class)Non-required0.6930

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4477LogS
Caco-2 Permeability1.0037LogPapp, cm/s
Rat Acute Toxicity2.7387LD50, mol/kg
Fish Toxicity0.4016pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8101pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link