6-Kestose (Predicted)

Basic Info

FADB-China IDP2253
Molecular Name6-Kestose
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7845
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9791
Similarity (based on MCS)0.6765
2D StructureNo image
SMILESOCC1OC(OC2(CO)OC(COC3(CO)OC(CO)C(O)C3O)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+0.7186
Human Intestinal AbsorptionHIA-0.8597
Caco-2 PermeabilityCaco2-0.8875
P-glycoprotein SubstrateNon-substrate0.5719
P-glycoprotein InhibitorNon-inhibitor0.8535
Non-inhibitor0.9360
Renal Organic Cation TransporterNon-inhibitor0.8185
Distribution
Subcellular localizationMitochondria0.8039
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8772
CYP450 2D6 SubstrateNon-substrate0.8510
CYP450 3A4 SubstrateNon-substrate0.6455
CYP450 1A2 InhibitorNon-inhibitor0.9375
CYP450 2C9 InhibitorNon-inhibitor0.9282
CYP450 2D6 InhibitorNon-inhibitor0.9351
CYP450 2C19 InhibitorNon-inhibitor0.8641
CYP450 3A4 InhibitorNon-inhibitor0.9694
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9306
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9511
Non-inhibitor0.8293
AMES ToxicityNon AMES toxic0.8944
CarcinogensNon-carcinogens0.9558
Fish ToxicityLow FHMT0.6524
Tetrahymena Pyriformis ToxicityHigh TPT0.5000
Honey Bee ToxicityHigh HBT0.7278
BiodegradationNot ready biodegradable0.8386
Acute Oral ToxicityIV0.5550
Carcinogenicity (Three-class)Non-required0.6409

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3522LogS
Caco-2 Permeability-0.5899LogPapp, cm/s
Rat Acute Toxicity1.3683LD50, mol/kg
Fish Toxicity2.6121pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5109pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link