5,7-Dimethoxy-2H-chromen-2-one (Predicted)

Basic Info

FADB-China IDP1938
Molecular Name5,7-Dimethoxy-2H-chromen-2-one
Basis for prediction Herniarin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5657
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8202
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCOc1cc(OC)c2ccc(=O)oc2c1
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+0.8698
Human Intestinal AbsorptionHIA+0.9823
Caco-2 PermeabilityCaco2+0.9221
P-glycoprotein SubstrateNon-substrate0.5133
P-glycoprotein InhibitorNon-inhibitor0.6117
Non-inhibitor0.6352
Renal Organic Cation TransporterNon-inhibitor0.8542
Distribution
Subcellular localizationMitochondria0.5314
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8061
CYP450 2D6 SubstrateNon-substrate0.8956
CYP450 3A4 SubstrateNon-substrate0.5861
CYP450 1A2 InhibitorInhibitor0.9692
CYP450 2C9 InhibitorNon-inhibitor0.5811
CYP450 2D6 InhibitorNon-inhibitor0.8248
CYP450 2C19 InhibitorInhibitor0.5383
CYP450 3A4 InhibitorInhibitor0.5703
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5765
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.9522
AMES ToxicityAMES toxic0.6196
CarcinogensNon-carcinogens0.9244
Fish ToxicityHigh FHMT0.8503
Tetrahymena Pyriformis ToxicityHigh TPT0.9719
Honey Bee ToxicityHigh HBT0.8686
BiodegradationNot ready biodegradable0.5285
Acute Oral ToxicityIII0.5457
Carcinogenicity (Three-class)Non-required0.5640

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3719LogS
Caco-2 Permeability1.2077LogPapp, cm/s
Rat Acute Toxicity2.2985LD50, mol/kg
Fish Toxicity0.0111pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7827pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link