Verbascose (Predicted)

Basic Info

FADB-China IDP2263
Molecular NameVerbascose
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5504
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9836
Similarity (based on MCS)0.4107
2D StructureNo image
SMILESOCC1OC(OCC2OC(OCC3OC(OCC4OC(OC5(CO)OC(CO)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)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+0.7113
Human Intestinal AbsorptionHIA-0.8442
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateNon-substrate0.5759
P-glycoprotein InhibitorNon-inhibitor0.7598
Non-inhibitor0.8400
Renal Organic Cation TransporterNon-inhibitor0.7480
Distribution
Subcellular localizationMitochondria0.7796
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8470
CYP450 2D6 SubstrateNon-substrate0.8591
CYP450 3A4 SubstrateNon-substrate0.6168
CYP450 1A2 InhibitorNon-inhibitor0.9418
CYP450 2C9 InhibitorNon-inhibitor0.9095
CYP450 2D6 InhibitorNon-inhibitor0.9278
CYP450 2C19 InhibitorNon-inhibitor0.8373
CYP450 3A4 InhibitorNon-inhibitor0.9410
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8369
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9653
Non-inhibitor0.7675
AMES ToxicityNon AMES toxic0.9202
CarcinogensNon-carcinogens0.9565
Fish ToxicityLow FHMT0.5550
Tetrahymena Pyriformis ToxicityHigh TPT0.7324
Honey Bee ToxicityHigh HBT0.7212
BiodegradationNot ready biodegradable0.9116
Acute Oral ToxicityIV0.5888
Carcinogenicity (Three-class)Non-required0.6497

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.3479LogS
Caco-2 Permeability-0.7319LogPapp, cm/s
Rat Acute Toxicity1.3135LD50, mol/kg
Fish Toxicity2.0872pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0668pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link