PURPURIN (Predicted)

Basic Info

FADB-China IDP2695
Molecular NamePURPURIN
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4925
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8636
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
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-0.6213
Human Intestinal AbsorptionHIA+0.9499
Caco-2 PermeabilityCaco2-0.6745
P-glycoprotein SubstrateSubstrate0.5094
P-glycoprotein InhibitorNon-inhibitor0.9474
Non-inhibitor0.9588
Renal Organic Cation TransporterNon-inhibitor0.9258
Distribution
Subcellular localizationMitochondria0.6168
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8004
CYP450 2D6 SubstrateNon-substrate0.9112
CYP450 3A4 SubstrateNon-substrate0.6616
CYP450 1A2 InhibitorInhibitor0.7851
CYP450 2C9 InhibitorNon-inhibitor0.5531
CYP450 2D6 InhibitorNon-inhibitor0.8606
CYP450 2C19 InhibitorNon-inhibitor0.9382
CYP450 3A4 InhibitorNon-inhibitor0.7561
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7853
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9672
Non-inhibitor0.8421
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9281
Fish ToxicityHigh FHMT0.9853
Tetrahymena Pyriformis ToxicityHigh TPT0.9928
Honey Bee ToxicityHigh HBT0.6453
BiodegradationNot ready biodegradable0.7872
Acute Oral ToxicityIII0.6165
Carcinogenicity (Three-class)Non-required0.4953

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8076LogS
Caco-2 Permeability0.1337LogPapp, cm/s
Rat Acute Toxicity2.3057LD50, mol/kg
Fish Toxicity-0.1224pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8271pIGC50, ug/L

References

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