Quercitrin (Predicted)

Basic Info

FADB-China IDP2451
Molecular NameQuercitrin
Basis for prediction Isorhamnetin-3-O-rutinoside
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7538
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9617
Similarity (based on MCS)0.7273
2D StructureNo image
SMILESCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)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-0.7568
Human Intestinal AbsorptionHIA+0.9051
Caco-2 PermeabilityCaco2-0.7493
P-glycoprotein SubstrateSubstrate0.6415
P-glycoprotein InhibitorNon-inhibitor0.8740
Non-inhibitor0.7784
Renal Organic Cation TransporterNon-inhibitor0.9396
Distribution
Subcellular localizationMitochondria0.7163
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7557
CYP450 2D6 SubstrateNon-substrate0.9171
CYP450 3A4 SubstrateNon-substrate0.6312
CYP450 1A2 InhibitorNon-inhibitor0.5306
CYP450 2C9 InhibitorNon-inhibitor0.8538
CYP450 2D6 InhibitorNon-inhibitor0.9547
CYP450 2C19 InhibitorNon-inhibitor0.8339
CYP450 3A4 InhibitorNon-inhibitor0.7109
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5648
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9846
Non-inhibitor0.8181
AMES ToxicityNon AMES toxic0.9319
CarcinogensNon-carcinogens0.9461
Fish ToxicityHigh FHMT0.9657
Tetrahymena Pyriformis ToxicityHigh TPT0.9945
Honey Bee ToxicityHigh HBT0.6560
BiodegradationNot ready biodegradable0.9073
Acute Oral ToxicityIII0.5184
Carcinogenicity (Three-class)Non-required0.6170

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4974LogS
Caco-2 Permeability-0.3114LogPapp, cm/s
Rat Acute Toxicity2.5458LD50, mol/kg
Fish Toxicity0.6766pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8401pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link