Bergapten (Predicted)

Basic Info

FADB-China IDP1944
Molecular NameBergapten
Basis for prediction Psoralen
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5487
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7201
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCOc1c2ccoc2cc2oc(=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+0.9254
Human Intestinal AbsorptionHIA+0.9933
Caco-2 PermeabilityCaco2+0.6835
P-glycoprotein SubstrateNon-substrate0.5685
P-glycoprotein InhibitorNon-inhibitor0.6457
Non-inhibitor0.6475
Renal Organic Cation TransporterNon-inhibitor0.8026
Distribution
Subcellular localizationMitochondria0.6414
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7803
CYP450 2D6 SubstrateNon-substrate0.9085
CYP450 3A4 SubstrateNon-substrate0.6413
CYP450 1A2 InhibitorInhibitor0.9774
CYP450 2C9 InhibitorInhibitor0.8257
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorInhibitor0.9296
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7435
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9144
Non-inhibitor0.9676
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9517
Fish ToxicityHigh FHMT0.9404
Tetrahymena Pyriformis ToxicityHigh TPT0.9852
Honey Bee ToxicityHigh HBT0.8462
BiodegradationNot ready biodegradable0.6650
Acute Oral ToxicityIII0.5714
Carcinogenicity (Three-class)Warning0.4707

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5245LogS
Caco-2 Permeability0.9033LogPapp, cm/s
Rat Acute Toxicity2.2791LD50, mol/kg
Fish Toxicity-0.2970pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7820pIGC50, ug/L

References

TitleData Sources
Source ToxinDB
PubChem LinkURL Link