Esculetin (Predicted)

Basic Info

FADB-China IDP1897
Molecular NameEsculetin
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6222
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8552
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=c1ccc2cc(O)c(O)cc2o1
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+0.5705
Human Intestinal AbsorptionHIA+0.8472
Caco-2 PermeabilityCaco2-0.7378
P-glycoprotein SubstrateSubstrate0.5369
P-glycoprotein InhibitorNon-inhibitor0.9437
Non-inhibitor0.9657
Renal Organic Cation TransporterNon-inhibitor0.9194
Distribution
Subcellular localizationMitochondria0.6897
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8119
CYP450 2D6 SubstrateNon-substrate0.9111
CYP450 3A4 SubstrateNon-substrate0.6915
CYP450 1A2 InhibitorInhibitor0.7367
CYP450 2C9 InhibitorNon-inhibitor0.8076
CYP450 2D6 InhibitorNon-inhibitor0.9467
CYP450 2C19 InhibitorNon-inhibitor0.9208
CYP450 3A4 InhibitorNon-inhibitor0.8800
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9736
Non-inhibitor0.8978
AMES ToxicityNon AMES toxic0.8599
CarcinogensNon-carcinogens0.9569
Fish ToxicityHigh FHMT0.9476
Tetrahymena Pyriformis ToxicityHigh TPT0.9710
Honey Bee ToxicityHigh HBT0.6589
BiodegradationNot ready biodegradable0.6562
Acute Oral ToxicityII0.5589
Carcinogenicity (Three-class)Non-required0.6214

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8466LogS
Caco-2 Permeability0.1935LogPapp, cm/s
Rat Acute Toxicity2.6538LD50, mol/kg
Fish Toxicity0.5254pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2151pIGC50, ug/L

References

TitleData Sources
Source , ToxinDB
PubChem LinkURL Link