1,2,5,8-tetrahydroxyanthracene-9,10-dione (Predicted)

Basic Info

FADB-China IDP2694
Molecular Name1,2,5,8-tetrahydroxyanthracene-9,10-dione
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4706
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8579
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESO=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(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-0.5200
Human Intestinal AbsorptionHIA+0.9759
Caco-2 PermeabilityCaco2-0.6209
P-glycoprotein SubstrateSubstrate0.5000
P-glycoprotein InhibitorNon-inhibitor0.9289
Non-inhibitor0.9555
Renal Organic Cation TransporterNon-inhibitor0.9187
Distribution
Subcellular localizationMitochondria0.7846
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8186
CYP450 2D6 SubstrateNon-substrate0.9120
CYP450 3A4 SubstrateNon-substrate0.6719
CYP450 1A2 InhibitorInhibitor0.8636
CYP450 2C9 InhibitorInhibitor0.6130
CYP450 2D6 InhibitorNon-inhibitor0.8724
CYP450 2C19 InhibitorNon-inhibitor0.8994
CYP450 3A4 InhibitorNon-inhibitor0.9015
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8609
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9663
Non-inhibitor0.8604
AMES ToxicityAMES toxic0.9370
CarcinogensNon-carcinogens0.9198
Fish ToxicityHigh FHMT0.9921
Tetrahymena Pyriformis ToxicityHigh TPT0.9946
Honey Bee ToxicityHigh HBT0.6405
BiodegradationNot ready biodegradable0.8233
Acute Oral ToxicityIII0.5724
Carcinogenicity (Three-class)Warning0.5731

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8428LogS
Caco-2 Permeability0.3156LogPapp, cm/s
Rat Acute Toxicity2.5292LD50, mol/kg
Fish Toxicity-0.4325pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7044pIGC50, ug/L

References

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