Rutin (Predicted)

Basic Info

FADB-China IDP0112
Molecular NameRutin
Basis for prediction Isorhamnetin-3-O-rutinoside
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9195
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9865
Similarity (based on MCS)0.9773
2D StructureNo image
SMILESCC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)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-0.8542
Human Intestinal AbsorptionHIA+0.8041
Caco-2 PermeabilityCaco2-0.9172
P-glycoprotein SubstrateSubstrate0.6901
P-glycoprotein InhibitorNon-inhibitor0.8759
Non-inhibitor0.8546
Renal Organic Cation TransporterNon-inhibitor0.8977
Distribution
Subcellular localizationMitochondria0.7477
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7639
CYP450 2D6 SubstrateNon-substrate0.8962
CYP450 3A4 SubstrateNon-substrate0.5374
CYP450 1A2 InhibitorNon-inhibitor0.8673
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9545
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.9249
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6787
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9814
Non-inhibitor0.7469
AMES ToxicityNon AMES toxic0.5118
CarcinogensNon-carcinogens0.9608
Fish ToxicityHigh FHMT0.9182
Tetrahymena Pyriformis ToxicityHigh TPT0.9949
Honey Bee ToxicityHigh HBT0.6326
BiodegradationNot ready biodegradable0.8339
Acute Oral ToxicityIII0.5971
Carcinogenicity (Three-class)Non-required0.6741

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7724LogS
Caco-2 Permeability-0.6508LogPapp, cm/s
Rat Acute Toxicity2.4984LD50, mol/kg
Fish Toxicity0.8074pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5411pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link