3-O-Methylfructose in Linear Form (Predicted)

Basic Info

FADB-China IDP2270
Molecular Name3-O-Methylfructose in Linear Form
Basis for prediction Fructose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6761
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7771
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCOC(C(=O)CO)C(O)C(O)CO
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-0.6011
Human Intestinal AbsorptionHIA+0.5860
Caco-2 PermeabilityCaco2-0.8145
P-glycoprotein SubstrateNon-substrate0.5053
P-glycoprotein InhibitorNon-inhibitor0.8721
Non-inhibitor0.6944
Renal Organic Cation TransporterNon-inhibitor0.9117
Distribution
Subcellular localizationMitochondria0.6919
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8414
CYP450 2D6 SubstrateNon-substrate0.8636
CYP450 3A4 SubstrateNon-substrate0.6428
CYP450 1A2 InhibitorNon-inhibitor0.8302
CYP450 2C9 InhibitorNon-inhibitor0.9238
CYP450 2D6 InhibitorNon-inhibitor0.9379
CYP450 2C19 InhibitorNon-inhibitor0.9127
CYP450 3A4 InhibitorNon-inhibitor0.9369
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9538
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9826
Non-inhibitor0.8671
AMES ToxicityNon AMES toxic0.6604
CarcinogensNon-carcinogens0.8212
Fish ToxicityLow FHMT0.9162
Tetrahymena Pyriformis ToxicityLow TPT0.5290
Honey Bee ToxicityHigh HBT0.6501
BiodegradationReady biodegradable0.8492
Acute Oral ToxicityIV0.5556
Carcinogenicity (Three-class)Non-required0.7480

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6807LogS
Caco-2 Permeability-0.3359LogPapp, cm/s
Rat Acute Toxicity1.4616LD50, mol/kg
Fish Toxicity3.3868pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.7270pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link