Esculin (Predicted)

Basic Info

FADB-China IDP1941
Molecular NameEsculin
Basis for prediction Scopolin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8402
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9516
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESO=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)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-0.6058
Human Intestinal AbsorptionHIA+0.5202
Caco-2 PermeabilityCaco2-0.9214
P-glycoprotein SubstrateSubstrate0.6087
P-glycoprotein InhibitorNon-inhibitor0.8815
Non-inhibitor0.9110
Renal Organic Cation TransporterNon-inhibitor0.8724
Distribution
Subcellular localizationMitochondria0.5362
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8139
CYP450 2D6 SubstrateNon-substrate0.8874
CYP450 3A4 SubstrateNon-substrate0.6124
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9414
CYP450 2D6 InhibitorNon-inhibitor0.9327
CYP450 2C19 InhibitorNon-inhibitor0.9119
CYP450 3A4 InhibitorNon-inhibitor0.9207
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8472
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9689
Non-inhibitor0.7263
AMES ToxicityAMES toxic0.8296
CarcinogensNon-carcinogens0.9687
Fish ToxicityHigh FHMT0.7211
Tetrahymena Pyriformis ToxicityHigh TPT0.9332
Honey Bee ToxicityHigh HBT0.6646
BiodegradationReady biodegradable0.5469
Acute Oral ToxicityIII0.4513
Carcinogenicity (Three-class)Non-required0.7090

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1345LogS
Caco-2 Permeability-0.6730LogPapp, cm/s
Rat Acute Toxicity2.3137LD50, mol/kg
Fish Toxicity1.0043pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2883pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link