N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate (Predicted)

Basic Info

FADB-China IDP2249
Molecular NameN-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7263
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8716
Similarity (based on MCS)0.7188
2D StructureNo image
SMILESCCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)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-0.5565
Human Intestinal AbsorptionHIA+0.5258
Caco-2 PermeabilityCaco2-0.7939
P-glycoprotein SubstrateSubstrate0.6904
P-glycoprotein InhibitorNon-inhibitor0.7482
Non-inhibitor0.8287
Renal Organic Cation TransporterNon-inhibitor0.8207
Distribution
Subcellular localizationMitochondria0.8250
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8436
CYP450 2D6 SubstrateNon-substrate0.8234
CYP450 3A4 SubstrateNon-substrate0.5134
CYP450 1A2 InhibitorNon-inhibitor0.8744
CYP450 2C9 InhibitorNon-inhibitor0.8780
CYP450 2D6 InhibitorNon-inhibitor0.9316
CYP450 2C19 InhibitorNon-inhibitor0.8365
CYP450 3A4 InhibitorNon-inhibitor0.9001
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9268
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9614
Non-inhibitor0.5271
AMES ToxicityNon AMES toxic0.9008
CarcinogensNon-carcinogens0.9581
Fish ToxicityHigh FHMT0.7876
Tetrahymena Pyriformis ToxicityHigh TPT0.9935
Honey Bee ToxicityHigh HBT0.6667
BiodegradationNot ready biodegradable0.6308
Acute Oral ToxicityIII0.5383
Carcinogenicity (Three-class)Non-required0.6874

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3726LogS
Caco-2 Permeability-0.3534LogPapp, cm/s
Rat Acute Toxicity2.0279LD50, mol/kg
Fish Toxicity2.2305pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6797pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link