Troxerutin (Predicted)

Basic Info

FADB-China IDP2455
Molecular NameTroxerutin
Basis for prediction Isorhamnetin-3-O-rutinoside
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7651
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9815
Similarity (based on MCS)0.8462
2D StructureNo image
SMILESCC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
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-0.8674
Human Intestinal AbsorptionHIA+0.7702
Caco-2 PermeabilityCaco2-0.8673
P-glycoprotein SubstrateSubstrate0.7735
P-glycoprotein InhibitorNon-inhibitor0.8020
Non-inhibitor0.7326
Renal Organic Cation TransporterNon-inhibitor0.8786
Distribution
Subcellular localizationMitochondria0.6955
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7525
CYP450 2D6 SubstrateNon-substrate0.8534
CYP450 3A4 SubstrateNon-substrate0.5372
CYP450 1A2 InhibitorNon-inhibitor0.8338
CYP450 2C9 InhibitorNon-inhibitor0.9090
CYP450 2D6 InhibitorNon-inhibitor0.9328
CYP450 2C19 InhibitorNon-inhibitor0.9145
CYP450 3A4 InhibitorNon-inhibitor0.9484
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8667
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9464
Inhibitor0.5723
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9563
Fish ToxicityHigh FHMT0.8796
Tetrahymena Pyriformis ToxicityHigh TPT0.9935
Honey Bee ToxicityHigh HBT0.5855
BiodegradationNot ready biodegradable0.7346
Acute Oral ToxicityIII0.6752
Carcinogenicity (Three-class)Non-required0.6732

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2631LogS
Caco-2 Permeability-0.6918LogPapp, cm/s
Rat Acute Toxicity2.0422LD50, mol/kg
Fish Toxicity1.4365pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3926pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link