LEVAN (Predicted)

Basic Info

FADB-China IDP2252
Molecular NameLEVAN
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8605
Similarity (based on MCS)0.2955
2D StructureNo image
SMILESOCC1OC(CO)(OCC2OC(CO)(OCC3OC(O)(CO)C(O)C3O)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+0.7556
Human Intestinal AbsorptionHIA-0.7742
Caco-2 PermeabilityCaco2-0.8557
P-glycoprotein SubstrateNon-substrate0.5420
P-glycoprotein InhibitorNon-inhibitor0.8440
Non-inhibitor0.9359
Renal Organic Cation TransporterNon-inhibitor0.8801
Distribution
Subcellular localizationMitochondria0.6869
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8735
CYP450 2D6 SubstrateNon-substrate0.8468
CYP450 3A4 SubstrateNon-substrate0.6516
CYP450 1A2 InhibitorNon-inhibitor0.9171
CYP450 2C9 InhibitorNon-inhibitor0.9340
CYP450 2D6 InhibitorNon-inhibitor0.9390
CYP450 2C19 InhibitorNon-inhibitor0.8889
CYP450 3A4 InhibitorNon-inhibitor0.9753
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9677
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9734
Non-inhibitor0.8118
AMES ToxicityNon AMES toxic0.9123
CarcinogensNon-carcinogens0.9397
Fish ToxicityLow FHMT0.6355
Tetrahymena Pyriformis ToxicityLow TPT0.5584
Honey Bee ToxicityHigh HBT0.7382
BiodegradationNot ready biodegradable0.7256
Acute Oral ToxicityIV0.5641
Carcinogenicity (Three-class)Non-required0.6367

ADMET -- Regression

Model Value Unit
Aqueous solubility0.2422LogS
Caco-2 Permeability-0.6396LogPapp, cm/s
Rat Acute Toxicity1.4023LD50, mol/kg
Fish Toxicity2.9177pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6019pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link