Astragalin (Predicted)

Basic Info

FADB-China IDP2450
Molecular NameAstragalin
Basis for prediction Isorhamnetin-3-O-rutinoside
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6769
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9436
Similarity (based on MCS)0.7273
2D StructureNo image
SMILESO=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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-0.6975
Human Intestinal AbsorptionHIA+0.7855
Caco-2 PermeabilityCaco2-0.9398
P-glycoprotein SubstrateSubstrate0.5905
P-glycoprotein InhibitorNon-inhibitor0.8782
Non-inhibitor0.7968
Renal Organic Cation TransporterNon-inhibitor0.8921
Distribution
Subcellular localizationMitochondria0.6068
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8116
CYP450 2D6 SubstrateNon-substrate0.8923
CYP450 3A4 SubstrateNon-substrate0.6035
CYP450 1A2 InhibitorNon-inhibitor0.9084
CYP450 2C9 InhibitorNon-inhibitor0.9296
CYP450 2D6 InhibitorNon-inhibitor0.9513
CYP450 2C19 InhibitorNon-inhibitor0.9289
CYP450 3A4 InhibitorNon-inhibitor0.9193
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7728
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9813
Non-inhibitor0.6865
AMES ToxicityAMES toxic0.5776
CarcinogensNon-carcinogens0.9589
Fish ToxicityHigh FHMT0.8840
Tetrahymena Pyriformis ToxicityHigh TPT0.9542
Honey Bee ToxicityHigh HBT0.6404
BiodegradationNot ready biodegradable0.6259
Acute Oral ToxicityIII0.4045
Carcinogenicity (Three-class)Non-required0.7144

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4489LogS
Caco-2 Permeability-0.8582LogPapp, cm/s
Rat Acute Toxicity2.3869LD50, mol/kg
Fish Toxicity1.0156pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3284pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link