Emodin (Predicted)

Basic Info

FADB-China IDP2689
Molecular NameEmodin
Basis for prediction Rhein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5755
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8436
Similarity (based on MCS)0.8636
2D StructureNo image
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
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+0.5663
Human Intestinal AbsorptionHIA+0.9878
Caco-2 PermeabilityCaco2+0.7801
P-glycoprotein SubstrateSubstrate0.5422
P-glycoprotein InhibitorNon-inhibitor0.9619
Non-inhibitor0.9432
Renal Organic Cation TransporterNon-inhibitor0.9058
Distribution
Subcellular localizationMitochondria0.8053
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7113
CYP450 2D6 SubstrateNon-substrate0.8963
CYP450 3A4 SubstrateNon-substrate0.6600
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.8825
CYP450 2D6 InhibitorNon-inhibitor0.6118
CYP450 2C19 InhibitorNon-inhibitor0.5367
CYP450 3A4 InhibitorNon-inhibitor0.5424
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6156
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9449
Non-inhibitor0.8974
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.8902
Fish ToxicityHigh FHMT0.9390
Tetrahymena Pyriformis ToxicityHigh TPT0.9783
Honey Bee ToxicityHigh HBT0.6977
BiodegradationNot ready biodegradable0.7857
Acute Oral ToxicityIII0.6654
Carcinogenicity (Three-class)Non-required0.6367

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0170LogS
Caco-2 Permeability0.7805LogPapp, cm/s
Rat Acute Toxicity2.5826LD50, mol/kg
Fish Toxicity-0.0351pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1847pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link