L-xylo-hex-2-ulosonic acid (Predicted)

Basic Info

FADB-China IDP2271
Molecular NameL-xylo-hex-2-ulosonic acid
Basis for prediction Fructose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6857
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7818
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESO=C(O)C(=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+0.6845
Human Intestinal AbsorptionHIA-0.5631
Caco-2 PermeabilityCaco2-0.8963
P-glycoprotein SubstrateNon-substrate0.6976
P-glycoprotein InhibitorNon-inhibitor0.9659
Non-inhibitor0.9610
Renal Organic Cation TransporterNon-inhibitor0.9481
Distribution
Subcellular localizationMitochondria0.7088
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8646
CYP450 2D6 SubstrateNon-substrate0.8899
CYP450 3A4 SubstrateNon-substrate0.7305
CYP450 1A2 InhibitorNon-inhibitor0.9220
CYP450 2C9 InhibitorNon-inhibitor0.9463
CYP450 2D6 InhibitorNon-inhibitor0.9450
CYP450 2C19 InhibitorNon-inhibitor0.9572
CYP450 3A4 InhibitorNon-inhibitor0.9105
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9903
Non-inhibitor0.9474
AMES ToxicityNon AMES toxic0.9327
CarcinogensNon-carcinogens0.8485
Fish ToxicityLow FHMT0.7127
Tetrahymena Pyriformis ToxicityLow TPT0.9771
Honey Bee ToxicityHigh HBT0.6025
BiodegradationReady biodegradable0.9832
Acute Oral ToxicityIV0.4722
Carcinogenicity (Three-class)Non-required0.8080

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6281LogS
Caco-2 Permeability-0.6912LogPapp, cm/s
Rat Acute Toxicity1.4666LD50, mol/kg
Fish Toxicity2.4772pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9271pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link