2,3,4-Trichlorophenol (Predicted)

Basic Info

FADB-China IDP1045
Molecular Name2,3,4-Trichlorophenol
Basis for prediction Sodium pentachlorophenate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3478
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9040
Similarity (based on MCS)0.7692
2D StructureNo image
SMILESOc1ccc(Cl)c(Cl)c1Cl
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+0.9643
Human Intestinal AbsorptionHIA+0.9932
Caco-2 PermeabilityCaco2+0.8943
P-glycoprotein SubstrateNon-substrate0.8164
P-glycoprotein InhibitorNon-inhibitor0.9782
Non-inhibitor0.9941
Renal Organic Cation TransporterNon-inhibitor0.8694
Distribution
Subcellular localizationMitochondria0.8731
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7834
CYP450 2D6 SubstrateNon-substrate0.8320
CYP450 3A4 SubstrateNon-substrate0.6716
CYP450 1A2 InhibitorInhibitor0.8447
CYP450 2C9 InhibitorNon-inhibitor0.6560
CYP450 2D6 InhibitorNon-inhibitor0.9307
CYP450 2C19 InhibitorInhibitor0.5210
CYP450 3A4 InhibitorNon-inhibitor0.8866
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6737
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8043
Non-inhibitor0.9426
AMES ToxicityNon AMES toxic0.9306
CarcinogensNon-carcinogens0.7562
Fish ToxicityHigh FHMT0.9126
Tetrahymena Pyriformis ToxicityHigh TPT0.9877
Honey Bee ToxicityHigh HBT0.7919
BiodegradationNot ready biodegradable0.8276
Acute Oral ToxicityIII0.8688
Carcinogenicity (Three-class)Non-required0.6275

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2778LogS
Caco-2 Permeability1.8233LogPapp, cm/s
Rat Acute Toxicity2.4130LD50, mol/kg
Fish Toxicity0.5640pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5348pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link