Methylchlorophenoxypropionic Acid (Predicted)

Basic Info

FADB-China IDP2645
Molecular NameMethylchlorophenoxypropionic Acid
Basis for prediction Chlorophenoxyacetic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4096
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6400
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1cc(Cl)ccc1OC(C)C(=O)O
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+0.9039
Human Intestinal AbsorptionHIA+0.9907
Caco-2 PermeabilityCaco2+0.7983
P-glycoprotein SubstrateNon-substrate0.7062
P-glycoprotein InhibitorNon-inhibitor0.9443
Non-inhibitor0.9702
Renal Organic Cation TransporterNon-inhibitor0.9178
Distribution
Subcellular localizationMitochondria0.9347
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7808
CYP450 2D6 SubstrateNon-substrate0.8968
CYP450 3A4 SubstrateNon-substrate0.5763
CYP450 1A2 InhibitorNon-inhibitor0.7990
CYP450 2C9 InhibitorNon-inhibitor0.8833
CYP450 2D6 InhibitorNon-inhibitor0.9268
CYP450 2C19 InhibitorNon-inhibitor0.8458
CYP450 3A4 InhibitorNon-inhibitor0.9361
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8493
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9756
Non-inhibitor0.9417
AMES ToxicityNon AMES toxic0.9292
CarcinogensNon-carcinogens0.7736
Fish ToxicityHigh FHMT0.9453
Tetrahymena Pyriformis ToxicityHigh TPT0.9659
Honey Bee ToxicityHigh HBT0.7611
BiodegradationNot ready biodegradable0.8886
Acute Oral ToxicityIII0.8586
Carcinogenicity (Three-class)Non-required0.5206

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6504LogS
Caco-2 Permeability1.1632LogPapp, cm/s
Rat Acute Toxicity2.4463LD50, mol/kg
Fish Toxicity0.6291pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2796pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link