Sucrose, Monoallyl Ether (Predicted)

Basic Info

FADB-China IDP2262
Molecular NameSucrose, Monoallyl Ether
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7742
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9294
Similarity (based on MCS)0.8846
2D StructureNo image
SMILESC=CCOC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)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+0.7727
Human Intestinal AbsorptionHIA-0.8854
Caco-2 PermeabilityCaco2-0.8478
P-glycoprotein SubstrateNon-substrate0.5946
P-glycoprotein InhibitorNon-inhibitor0.7601
Non-inhibitor0.9392
Renal Organic Cation TransporterNon-inhibitor0.8108
Distribution
Subcellular localizationMitochondria0.7518
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8797
CYP450 2D6 SubstrateNon-substrate0.8503
CYP450 3A4 SubstrateNon-substrate0.6407
CYP450 1A2 InhibitorNon-inhibitor0.9306
CYP450 2C9 InhibitorNon-inhibitor0.9287
CYP450 2D6 InhibitorNon-inhibitor0.9235
CYP450 2C19 InhibitorNon-inhibitor0.8404
CYP450 3A4 InhibitorNon-inhibitor0.9307
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8959
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9522
Non-inhibitor0.8949
AMES ToxicityNon AMES toxic0.8864
CarcinogensNon-carcinogens0.9529
Fish ToxicityHigh FHMT0.7679
Tetrahymena Pyriformis ToxicityHigh TPT0.8296
Honey Bee ToxicityHigh HBT0.7650
BiodegradationNot ready biodegradable0.8749
Acute Oral ToxicityIII0.4497
Carcinogenicity (Three-class)Non-required0.6934

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.0273LogS
Caco-2 Permeability-0.5707LogPapp, cm/s
Rat Acute Toxicity1.5371LD50, mol/kg
Fish Toxicity1.7862pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1275pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link