Scoparone (Predicted)

Basic Info

FADB-China IDP1937
Molecular NameScoparone
Basis for prediction Herniarin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6061
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8142
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCOc1cc2ccc(=O)oc2cc1OC
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+0.8771
Human Intestinal AbsorptionHIA+0.9773
Caco-2 PermeabilityCaco2+0.9204
P-glycoprotein SubstrateSubstrate0.5103
P-glycoprotein InhibitorInhibitor0.6767
Inhibitor0.5493
Renal Organic Cation TransporterNon-inhibitor0.8719
Distribution
Subcellular localizationMitochondria0.5670
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8049
CYP450 2D6 SubstrateNon-substrate0.8645
CYP450 3A4 SubstrateNon-substrate0.5536
CYP450 1A2 InhibitorInhibitor0.9766
CYP450 2C9 InhibitorNon-inhibitor0.8339
CYP450 2D6 InhibitorNon-inhibitor0.9083
CYP450 2C19 InhibitorInhibitor0.5821
CYP450 3A4 InhibitorNon-inhibitor0.5902
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6391
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9704
Non-inhibitor0.9322
AMES ToxicityNon AMES toxic0.6865
CarcinogensNon-carcinogens0.9409
Fish ToxicityHigh FHMT0.8804
Tetrahymena Pyriformis ToxicityHigh TPT0.9317
Honey Bee ToxicityHigh HBT0.8032
BiodegradationNot ready biodegradable0.5460
Acute Oral ToxicityII0.7448
Carcinogenicity (Three-class)Non-required0.5973

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4339LogS
Caco-2 Permeability1.2006LogPapp, cm/s
Rat Acute Toxicity2.8173LD50, mol/kg
Fish Toxicity0.1255pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3523pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link