2,4,5-T-Methylester (Predicted)

Basic Info

FADB-China IDP2663
Molecular Name2,4,5-T-Methylester
Basis for prediction 2,4,5-trichlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8085
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9509
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESCOC(=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+0.8987
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 FRCD
PubChem LinkURL Link