Physcion (Predicted)

Basic Info

FADB-China IDP2693
Molecular NamePhyscion
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8201
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9353
Similarity (based on MCS)0.9524
2D StructureNo image
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)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+0.5779
Human Intestinal AbsorptionHIA+0.9806
Caco-2 PermeabilityCaco2+0.8187
P-glycoprotein SubstrateSubstrate0.5717
P-glycoprotein InhibitorNon-inhibitor0.8826
Non-inhibitor0.6927
Renal Organic Cation TransporterNon-inhibitor0.8815
Distribution
Subcellular localizationMitochondria0.8793
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7902
CYP450 2D6 SubstrateNon-substrate0.8915
CYP450 3A4 SubstrateNon-substrate0.5877
CYP450 1A2 InhibitorInhibitor0.9394
CYP450 2C9 InhibitorNon-inhibitor0.5134
CYP450 2D6 InhibitorNon-inhibitor0.6897
CYP450 2C19 InhibitorNon-inhibitor0.6622
CYP450 3A4 InhibitorNon-inhibitor0.7920
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6486
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9591
Non-inhibitor0.8720
AMES ToxicityAMES toxic0.9263
CarcinogensNon-carcinogens0.8819
Fish ToxicityHigh FHMT0.9475
Tetrahymena Pyriformis ToxicityHigh TPT0.9926
Honey Bee ToxicityHigh HBT0.7694
BiodegradationNot ready biodegradable0.8692
Acute Oral ToxicityII0.7516
Carcinogenicity (Three-class)Non-required0.5761

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5430LogS
Caco-2 Permeability1.0036LogPapp, cm/s
Rat Acute Toxicity3.0511LD50, mol/kg
Fish Toxicity0.1024pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.8751pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, OpenFoodTox
PubChem LinkURL Link