Phenoxyacetic acid (Predicted)

Basic Info

FADB-China IDP2536
Molecular NamePhenoxyacetic acid
Basis for prediction 2-phenoxyethanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6944
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8544
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESO=C(O)COc1ccccc1
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+0.7508
Human Intestinal AbsorptionHIA+0.9810
Caco-2 PermeabilityCaco2+0.7087
P-glycoprotein SubstrateNon-substrate0.7148
P-glycoprotein InhibitorNon-inhibitor0.8536
Non-inhibitor0.8820
Renal Organic Cation TransporterNon-inhibitor0.8741
Distribution
Subcellular localizationMitochondria0.9257
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8255
CYP450 2D6 SubstrateNon-substrate0.9137
CYP450 3A4 SubstrateNon-substrate0.7150
CYP450 1A2 InhibitorNon-inhibitor0.8869
CYP450 2C9 InhibitorNon-inhibitor0.9909
CYP450 2D6 InhibitorNon-inhibitor0.9725
CYP450 2C19 InhibitorNon-inhibitor0.9634
CYP450 3A4 InhibitorNon-inhibitor0.9863
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9446
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9730
Non-inhibitor0.9474
AMES ToxicityNon AMES toxic0.9544
CarcinogensNon-carcinogens0.8549
Fish ToxicityHigh FHMT0.6434
Tetrahymena Pyriformis ToxicityHigh TPT0.9415
Honey Bee ToxicityHigh HBT0.7548
BiodegradationReady biodegradable0.9095
Acute Oral ToxicityIII0.8425
Carcinogenicity (Three-class)Non-required0.6651

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.1061LogS
Caco-2 Permeability0.7762LogPapp, cm/s
Rat Acute Toxicity2.0375LD50, mol/kg
Fish Toxicity1.3719pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0807pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link