Scopoletin (Predicted)

Basic Info

FADB-China IDP1900
Molecular NameScopoletin
Basis for prediction Umbelliferone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6022
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7987
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCOc1cc2ccc(=O)oc2cc1O
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+0.7975
Human Intestinal AbsorptionHIA+0.9399
Caco-2 PermeabilityCaco2+0.8944
P-glycoprotein SubstrateSubstrate0.5395
P-glycoprotein InhibitorNon-inhibitor0.5866
Non-inhibitor0.5087
Renal Organic Cation TransporterNon-inhibitor0.8728
Distribution
Subcellular localizationMitochondria0.6806
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7357
CYP450 2D6 SubstrateNon-substrate0.8835
CYP450 3A4 SubstrateNon-substrate0.6252
CYP450 1A2 InhibitorInhibitor0.9106
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.7862
CYP450 3A4 InhibitorNon-inhibitor0.7933
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6876
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9672
Non-inhibitor0.9431
AMES ToxicityNon AMES toxic0.5514
CarcinogensNon-carcinogens0.9518
Fish ToxicityHigh FHMT0.8392
Tetrahymena Pyriformis ToxicityHigh TPT0.9693
Honey Bee ToxicityHigh HBT0.7557
BiodegradationNot ready biodegradable0.5425
Acute Oral ToxicityIII0.8059
Carcinogenicity (Three-class)Non-required0.5260

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3060LogS
Caco-2 Permeability0.9465LogPapp, cm/s
Rat Acute Toxicity2.6022LD50, mol/kg
Fish Toxicity0.2623pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6538pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link