PENTACHLOROANISOLE (Predicted)

Basic Info

FADB-China IDP1047
Molecular NamePENTACHLOROANISOLE
Basis for prediction Sodium pentachlorophenate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6494
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7902
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOc1c(Cl)c(Cl)c(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+0.9795
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.8569
P-glycoprotein SubstrateNon-substrate0.7503
P-glycoprotein InhibitorNon-inhibitor0.9508
Non-inhibitor0.9852
Renal Organic Cation TransporterNon-inhibitor0.8276
Distribution
Subcellular localizationMitochondria0.8519
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7698
CYP450 2D6 SubstrateNon-substrate0.7801
CYP450 3A4 SubstrateNon-substrate0.5644
CYP450 1A2 InhibitorInhibitor0.8965
CYP450 2C9 InhibitorNon-inhibitor0.7240
CYP450 2D6 InhibitorNon-inhibitor0.9209
CYP450 2C19 InhibitorInhibitor0.7738
CYP450 3A4 InhibitorNon-inhibitor0.9250
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5233
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7513
Non-inhibitor0.9205
AMES ToxicityNon AMES toxic0.5332
CarcinogensNon-carcinogens0.7714
Fish ToxicityHigh FHMT0.9188
Tetrahymena Pyriformis ToxicityHigh TPT0.9714
Honey Bee ToxicityHigh HBT0.8267
BiodegradationNot ready biodegradable0.8061
Acute Oral ToxicityIII0.6590
Carcinogenicity (Three-class)Warning0.4922

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9756LogS
Caco-2 Permeability1.6871LogPapp, cm/s
Rat Acute Toxicity1.5880LD50, mol/kg
Fish Toxicity0.8431pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5253pIGC50, ug/L

References

TitleData Sources
Source T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link