7-ETHOXYCOUMARIN (Predicted)

Basic Info

FADB-China IDP1896
Molecular Name7-ETHOXYCOUMARIN
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6947
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8581
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCOc1ccc2ccc(=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+0.9247
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8702
P-glycoprotein SubstrateSubstrate0.5192
P-glycoprotein InhibitorInhibitor0.5067
Non-inhibitor0.6441
Renal Organic Cation TransporterNon-inhibitor0.8050
Distribution
Subcellular localizationMitochondria0.6549
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7944
CYP450 2D6 SubstrateNon-substrate0.9041
CYP450 3A4 SubstrateNon-substrate0.6523
CYP450 1A2 InhibitorInhibitor0.9746
CYP450 2C9 InhibitorInhibitor0.6606
CYP450 2D6 InhibitorNon-inhibitor0.9153
CYP450 2C19 InhibitorInhibitor0.9094
CYP450 3A4 InhibitorNon-inhibitor0.9302
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7855
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9105
Non-inhibitor0.9198
AMES ToxicityNon AMES toxic0.8797
CarcinogensNon-carcinogens0.8755
Fish ToxicityHigh FHMT0.8581
Tetrahymena Pyriformis ToxicityHigh TPT0.9903
Honey Bee ToxicityHigh HBT0.8319
BiodegradationNot ready biodegradable0.5106
Acute Oral ToxicityIII0.8534
Carcinogenicity (Three-class)Warning0.4723

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3431LogS
Caco-2 Permeability1.2310LogPapp, cm/s
Rat Acute Toxicity1.7194LD50, mol/kg
Fish Toxicity0.3532pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0825pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link