Tagatose (Predicted)

Basic Info

FADB-China IDP2275
Molecular NameTagatose
Basis for prediction Invert sugar
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9556
Similarity (based on MCS)0.5000
2D StructureNo image
SMILESO=C(CO)C(O)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-0.5821
Human Intestinal AbsorptionHIA+0.7519
Caco-2 PermeabilityCaco2-0.8899
P-glycoprotein SubstrateNon-substrate0.6377
P-glycoprotein InhibitorNon-inhibitor0.9527
Non-inhibitor0.9369
Renal Organic Cation TransporterNon-inhibitor0.9292
Distribution
Subcellular localizationMitochondria0.6713
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8653
CYP450 2D6 SubstrateNon-substrate0.8805
CYP450 3A4 SubstrateNon-substrate0.7379
CYP450 1A2 InhibitorNon-inhibitor0.8273
CYP450 2C9 InhibitorNon-inhibitor0.9441
CYP450 2D6 InhibitorNon-inhibitor0.9417
CYP450 2C19 InhibitorNon-inhibitor0.9346
CYP450 3A4 InhibitorNon-inhibitor0.9195
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9652
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9837
Non-inhibitor0.9306
AMES ToxicityNon AMES toxic0.8597
CarcinogensNon-carcinogens0.7946
Fish ToxicityLow FHMT0.8340
Tetrahymena Pyriformis ToxicityLow TPT0.9376
Honey Bee ToxicityHigh HBT0.6474
BiodegradationReady biodegradable0.9130
Acute Oral ToxicityIV0.5013
Carcinogenicity (Three-class)Non-required0.7453

ADMET -- Regression

Model Value Unit
Aqueous solubility1.0000LogS
Caco-2 Permeability-0.2951LogPapp, cm/s
Rat Acute Toxicity1.4430LD50, mol/kg
Fish Toxicity2.8187pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1985pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link