INVERT SUGAR (Predicted)

Basic Info

FADB-China IDP2269
Molecular NameINVERT SUGAR
Basis for prediction Fructose
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.O=CC(O)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+0.5060
Human Intestinal AbsorptionHIA+0.6114
Caco-2 PermeabilityCaco2-0.8877
P-glycoprotein SubstrateNon-substrate0.6276
P-glycoprotein InhibitorNon-inhibitor0.9399
Non-inhibitor0.9204
Renal Organic Cation TransporterNon-inhibitor0.9340
Distribution
Subcellular localizationMitochondria0.6708
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8698
CYP450 2D6 SubstrateNon-substrate0.8809
CYP450 3A4 SubstrateNon-substrate0.7406
CYP450 1A2 InhibitorNon-inhibitor0.8550
CYP450 2C9 InhibitorNon-inhibitor0.9350
CYP450 2D6 InhibitorNon-inhibitor0.9367
CYP450 2C19 InhibitorNon-inhibitor0.9306
CYP450 3A4 InhibitorNon-inhibitor0.8950
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9798
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9808
Non-inhibitor0.9309
AMES ToxicityNon AMES toxic0.8459
CarcinogensNon-carcinogens0.7983
Fish ToxicityLow FHMT0.7383
Tetrahymena Pyriformis ToxicityLow TPT0.9291
Honey Bee ToxicityHigh HBT0.6009
BiodegradationReady biodegradable0.9277
Acute Oral ToxicityIII0.3941
Carcinogenicity (Three-class)Non-required0.7552

ADMET -- Regression

Model Value Unit
Aqueous solubility0.8235LogS
Caco-2 Permeability-0.5032LogPapp, cm/s
Rat Acute Toxicity1.5882LD50, mol/kg
Fish Toxicity2.5053pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9332pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link