Heratomin (Predicted)

Basic Info

FADB-China IDP1959
Molecular NameHeratomin
Basis for prediction Imperatorin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7123
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8663
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESCC(C)=CCOc1cc2ccc(=O)oc2c2ccoc12
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+0.8298
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2-0.5187
P-glycoprotein SubstrateSubstrate0.6670
P-glycoprotein InhibitorInhibitor0.8783
Inhibitor0.7308
Renal Organic Cation TransporterNon-inhibitor0.7391
Distribution
Subcellular localizationMitochondria0.7743
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8374
CYP450 2D6 SubstrateNon-substrate0.8840
CYP450 3A4 SubstrateSubstrate0.5656
CYP450 1A2 InhibitorInhibitor0.8503
CYP450 2C9 InhibitorInhibitor0.7199
CYP450 2D6 InhibitorInhibitor0.7115
CYP450 2C19 InhibitorInhibitor0.8977
CYP450 3A4 InhibitorInhibitor0.7497
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9360
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9522
Non-inhibitor0.8890
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9385
Fish ToxicityHigh FHMT0.9951
Tetrahymena Pyriformis ToxicityHigh TPT0.9919
Honey Bee ToxicityHigh HBT0.8870
BiodegradationNot ready biodegradable0.7509
Acute Oral ToxicityIII0.6516
Carcinogenicity (Three-class)Non-required0.5712

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1536LogS
Caco-2 Permeability0.8364LogPapp, cm/s
Rat Acute Toxicity2.7972LD50, mol/kg
Fish Toxicity-1.4952pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6404pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link