Schembl55938 (Predicted)

Basic Info

FADB-China IDP2255
Molecular NameSchembl55938
Basis for prediction Sucrose
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8077
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9273
Similarity (based on MCS)0.8846
2D StructureNo image
SMILESC=CCOCC1(OC2OC(CO)C(O)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+0.8175
Human Intestinal AbsorptionHIA-0.8012
Caco-2 PermeabilityCaco2-0.8233
P-glycoprotein SubstrateNon-substrate0.5083
P-glycoprotein InhibitorNon-inhibitor0.7178
Non-inhibitor0.9345
Renal Organic Cation TransporterNon-inhibitor0.8041
Distribution
Subcellular localizationMitochondria0.7180
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8797
CYP450 2D6 SubstrateNon-substrate0.8465
CYP450 3A4 SubstrateNon-substrate0.6276
CYP450 1A2 InhibitorNon-inhibitor0.9264
CYP450 2C9 InhibitorNon-inhibitor0.9165
CYP450 2D6 InhibitorNon-inhibitor0.9206
CYP450 2C19 InhibitorNon-inhibitor0.8336
CYP450 3A4 InhibitorNon-inhibitor0.9221
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9247
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9221
Non-inhibitor0.8966
AMES ToxicityNon AMES toxic0.8867
CarcinogensNon-carcinogens0.9553
Fish ToxicityHigh FHMT0.6844
Tetrahymena Pyriformis ToxicityHigh TPT0.6961
Honey Bee ToxicityHigh HBT0.7438
BiodegradationNot ready biodegradable0.8500
Acute Oral ToxicityIII0.4488
Carcinogenicity (Three-class)Non-required0.6978

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.0120LogS
Caco-2 Permeability-0.4854LogPapp, cm/s
Rat Acute Toxicity1.6023LD50, mol/kg
Fish Toxicity1.9743pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1730pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link