Nystose (Predicted)

Basic Info

FADB-China IDP2257
Molecular NameNystose
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6204
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9376
Similarity (based on MCS)0.5111
2D StructureNo image
SMILESOCC1OC(OC2(COC3(COC4(CO)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)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