4-Chlorophenoxyacetate (Predicted)

Basic Info

FADB-China IDP2641
Molecular Name4-Chlorophenoxyacetate
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8205
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESO=C([O-])COc1ccc(Cl)cc1
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+0.9414
Human Intestinal AbsorptionHIA+0.9328
Caco-2 PermeabilityCaco2+0.7116
P-glycoprotein SubstrateNon-substrate0.7955
P-glycoprotein InhibitorNon-inhibitor0.9348
Non-inhibitor0.9501
Renal Organic Cation TransporterNon-inhibitor0.8427
Distribution
Subcellular localizationMitochondria0.9020
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8548
CYP450 2D6 SubstrateNon-substrate0.8981
CYP450 3A4 SubstrateNon-substrate0.6085
CYP450 1A2 InhibitorInhibitor0.6224
CYP450 2C9 InhibitorNon-inhibitor0.8445
CYP450 2D6 InhibitorNon-inhibitor0.9332
CYP450 2C19 InhibitorNon-inhibitor0.7382
CYP450 3A4 InhibitorNon-inhibitor0.9693
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7100
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9382
Non-inhibitor0.9480
AMES ToxicityNon AMES toxic0.9146
CarcinogensNon-carcinogens0.7800
Fish ToxicityHigh FHMT0.8869
Tetrahymena Pyriformis ToxicityHigh TPT0.9967
Honey Bee ToxicityHigh HBT0.7311
BiodegradationReady biodegradable0.7541
Acute Oral ToxicityIII0.7789
Carcinogenicity (Three-class)Non-required0.5477

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6833LogS
Caco-2 Permeability1.0860LogPapp, cm/s
Rat Acute Toxicity2.3336LD50, mol/kg
Fish Toxicity0.0441pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7604pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link