Isoimperatorin (Predicted)

Basic Info

FADB-China IDP1953
Molecular NameIsoimperatorin
Basis for prediction Bergapten
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7879
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8973
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12
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+0.8369
Human Intestinal AbsorptionHIA+0.9968
Caco-2 PermeabilityCaco2+0.5576
P-glycoprotein SubstrateSubstrate0.6532
P-glycoprotein InhibitorInhibitor0.7971
Inhibitor0.5926
Renal Organic Cation TransporterNon-inhibitor0.7189
Distribution
Subcellular localizationMitochondria0.7705
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8277
CYP450 2D6 SubstrateNon-substrate0.8863
CYP450 3A4 SubstrateSubstrate0.5527
CYP450 1A2 InhibitorInhibitor0.9055
CYP450 2C9 InhibitorInhibitor0.8278
CYP450 2D6 InhibitorInhibitor0.7167
CYP450 2C19 InhibitorInhibitor0.9153
CYP450 3A4 InhibitorInhibitor0.7687
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9416
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9070
Non-inhibitor0.9034
AMES ToxicityAMES toxic0.9226
CarcinogensNon-carcinogens0.9347
Fish ToxicityHigh FHMT0.9954
Tetrahymena Pyriformis ToxicityHigh TPT0.9928
Honey Bee ToxicityHigh HBT0.9007
BiodegradationNot ready biodegradable0.6754
Acute Oral ToxicityIII0.6372
Carcinogenicity (Three-class)Non-required0.5953

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2678LogS
Caco-2 Permeability0.8806LogPapp, cm/s
Rat Acute Toxicity2.8085LD50, mol/kg
Fish Toxicity-1.7032pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7864pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link