Isomaltulose (Predicted)

Basic Info

FADB-China IDP2256
Molecular NameIsomaltulose
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7172
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8674
Similarity (based on MCS)0.4375
2D StructureNo image
SMILESOCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)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+0.6609
Human Intestinal AbsorptionHIA-0.8407
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateNon-substrate0.5805
P-glycoprotein InhibitorNon-inhibitor0.8575
Non-inhibitor0.9425
Renal Organic Cation TransporterNon-inhibitor0.8490
Distribution
Subcellular localizationMitochondria0.7211
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8745
CYP450 2D6 SubstrateNon-substrate0.8540
CYP450 3A4 SubstrateNon-substrate0.6605
CYP450 1A2 InhibitorNon-inhibitor0.9472
CYP450 2C9 InhibitorNon-inhibitor0.9556
CYP450 2D6 InhibitorNon-inhibitor0.9386
CYP450 2C19 InhibitorNon-inhibitor0.9134
CYP450 3A4 InhibitorNon-inhibitor0.9774
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9692
Non-inhibitor0.8684
AMES ToxicityNon AMES toxic0.9421
CarcinogensNon-carcinogens0.9569
Fish ToxicityLow FHMT0.7646
Tetrahymena Pyriformis ToxicityHigh TPT0.5575
Honey Bee ToxicityHigh HBT0.7253
BiodegradationNot ready biodegradable0.6719
Acute Oral ToxicityIV0.5349
Carcinogenicity (Three-class)Non-required0.6723

ADMET -- Regression

Model Value Unit
Aqueous solubility0.6133LogS
Caco-2 Permeability-0.6482LogPapp, cm/s
Rat Acute Toxicity1.2563LD50, mol/kg
Fish Toxicity2.6136pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4585pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link