Bergamottin (Predicted)

Basic Info

FADB-China IDP0082
Molecular NameBergamottin
Basis for prediction Isoimperatorin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8537
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9383
Similarity (based on MCS)0.8000
2D StructureNo image
SMILESCC(C)=CCCC(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+0.8845
Human Intestinal AbsorptionHIA+0.9964
Caco-2 PermeabilityCaco2+0.5379
P-glycoprotein SubstrateSubstrate0.7274
P-glycoprotein InhibitorInhibitor0.8241
Inhibitor0.9514
Renal Organic Cation TransporterNon-inhibitor0.6531
Distribution
Subcellular localizationMitochondria0.7980
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8387
CYP450 2D6 SubstrateNon-substrate0.8382
CYP450 3A4 SubstrateSubstrate0.6824
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorInhibitor0.8994
CYP450 3A4 InhibitorInhibitor0.8123
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8031
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7136
Non-inhibitor0.7040
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.9402
Fish ToxicityHigh FHMT0.9989
Tetrahymena Pyriformis ToxicityHigh TPT0.9997
Honey Bee ToxicityHigh HBT0.8734
BiodegradationNot ready biodegradable0.8044
Acute Oral ToxicityIII0.4952
Carcinogenicity (Three-class)Non-required0.6340

ADMET -- Regression

Model Value Unit
Aqueous solubility-5.3210LogS
Caco-2 Permeability0.9140LogPapp, cm/s
Rat Acute Toxicity2.8500LD50, mol/kg
Fish Toxicity-0.9384pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7805pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB
PubChem LinkURL Link