4-Cpa (Predicted)

Basic Info

FADB-China IDP2664
Molecular Name4-Cpa
Basis for prediction 2,4,5-trichlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4286
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6598
Similarity (based on MCS)0.8571
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+0.8662
Human Intestinal AbsorptionHIA+0.9830
Caco-2 PermeabilityCaco2+0.6853
P-glycoprotein SubstrateNon-substrate0.7289
P-glycoprotein InhibitorNon-inhibitor0.9040
Non-inhibitor0.9291
Renal Organic Cation TransporterNon-inhibitor0.8780
Distribution
Subcellular localizationMitochondria0.9213
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8305
CYP450 2D6 SubstrateNon-substrate0.9072
CYP450 3A4 SubstrateNon-substrate0.6500
CYP450 1A2 InhibitorNon-inhibitor0.8814
CYP450 2C9 InhibitorNon-inhibitor0.9740
CYP450 2D6 InhibitorNon-inhibitor0.9525
CYP450 2C19 InhibitorNon-inhibitor0.9637
CYP450 3A4 InhibitorNon-inhibitor0.9699
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9037
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9623
Non-inhibitor0.9344
AMES ToxicityNon AMES toxic0.9618
CarcinogensNon-carcinogens0.8042
Fish ToxicityHigh FHMT0.8648
Tetrahymena Pyriformis ToxicityHigh TPT0.9986
Honey Bee ToxicityHigh HBT0.7146
BiodegradationNot ready biodegradable0.6114
Acute Oral ToxicityIII0.8325
Carcinogenicity (Three-class)Non-required0.6410

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2276LogS
Caco-2 Permeability0.9299LogPapp, cm/s
Rat Acute Toxicity2.3726LD50, mol/kg
Fish Toxicity0.5289pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8574pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link