2,4-D (Predicted)

Basic Info

FADB-China IDP2643
Molecular Name2,4-D
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5679
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7758
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=C(O)COc1ccc(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+0.8557
Human Intestinal AbsorptionHIA+0.9816
Caco-2 PermeabilityCaco2+0.6887
P-glycoprotein SubstrateNon-substrate0.7235
P-glycoprotein InhibitorNon-inhibitor0.8575
Non-inhibitor0.9401
Renal Organic Cation TransporterNon-inhibitor0.8826
Distribution
Subcellular localizationMitochondria0.9357
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8190
CYP450 2D6 SubstrateNon-substrate0.9047
CYP450 3A4 SubstrateNon-substrate0.6519
CYP450 1A2 InhibitorNon-inhibitor0.9183
CYP450 2C9 InhibitorNon-inhibitor0.9339
CYP450 2D6 InhibitorNon-inhibitor0.9594
CYP450 2C19 InhibitorNon-inhibitor0.9812
CYP450 3A4 InhibitorNon-inhibitor0.9559
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8594
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9632
Non-inhibitor0.9239
AMES ToxicityNon AMES toxic0.9650
CarcinogensNon-carcinogens0.8398
Fish ToxicityHigh FHMT0.8980
Tetrahymena Pyriformis ToxicityHigh TPT0.9987
Honey Bee ToxicityHigh HBT0.6451
BiodegradationNot ready biodegradable0.6648
Acute Oral ToxicityII0.7505
Carcinogenicity (Three-class)Non-required0.6930

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4477LogS
Caco-2 Permeability1.0037LogPapp, cm/s
Rat Acute Toxicity2.7387LD50, mol/kg
Fish Toxicity0.4016pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8101pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link