1-Hydroxyanthraquinone (Predicted)

Basic Info

FADB-China IDP2703
Molecular Name1-Hydroxyanthraquinone
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8269
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESO=C1c2ccccc2C(=O)c2c(O)cccc21
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+0.8841
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8005
P-glycoprotein SubstrateNon-substrate0.6445
P-glycoprotein InhibitorNon-inhibitor0.9118
Non-inhibitor0.9326
Renal Organic Cation TransporterNon-inhibitor0.8772
Distribution
Subcellular localizationMitochondria0.8429
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7743
CYP450 2D6 SubstrateNon-substrate0.9257
CYP450 3A4 SubstrateNon-substrate0.7388
CYP450 1A2 InhibitorInhibitor0.9387
CYP450 2C9 InhibitorNon-inhibitor0.5514
CYP450 2D6 InhibitorNon-inhibitor0.8045
CYP450 2C19 InhibitorNon-inhibitor0.6779
CYP450 3A4 InhibitorNon-inhibitor0.9408
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8457
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9380
Non-inhibitor0.9357
AMES ToxicityAMES toxic0.9231
CarcinogensNon-carcinogens0.8850
Fish ToxicityHigh FHMT0.9528
Tetrahymena Pyriformis ToxicityHigh TPT0.9608
Honey Bee ToxicityHigh HBT0.7497
BiodegradationNot ready biodegradable0.6654
Acute Oral ToxicityIII0.4672
Carcinogenicity (Three-class)Warning0.5482

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3263LogS
Caco-2 Permeability1.3529LogPapp, cm/s
Rat Acute Toxicity2.8995LD50, mol/kg
Fish Toxicity-0.2313pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2916pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 2B
PubChem LinkURL Link