2-Methylanthraquinone (Predicted)

Basic Info

FADB-China IDP2701
Molecular Name2-Methylanthraquinone
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3846
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6346
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCc1ccc2c(c1)C(=O)c1ccccc1C2=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+0.9570
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8783
P-glycoprotein SubstrateNon-substrate0.6236
P-glycoprotein InhibitorNon-inhibitor0.6589
Non-inhibitor0.8726
Renal Organic Cation TransporterNon-inhibitor0.8337
Distribution
Subcellular localizationMitochondria0.7644
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7246
CYP450 2D6 SubstrateNon-substrate0.8947
CYP450 3A4 SubstrateNon-substrate0.6665
CYP450 1A2 InhibitorInhibitor0.9488
CYP450 2C9 InhibitorInhibitor0.6598
CYP450 2D6 InhibitorNon-inhibitor0.7153
CYP450 2C19 InhibitorNon-inhibitor0.6802
CYP450 3A4 InhibitorNon-inhibitor0.8840
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7297
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9078
Non-inhibitor0.8898
AMES ToxicityAMES toxic0.8505
CarcinogensNon-carcinogens0.9011
Fish ToxicityHigh FHMT0.7609
Tetrahymena Pyriformis ToxicityHigh TPT0.9908
Honey Bee ToxicityHigh HBT0.7099
BiodegradationNot ready biodegradable0.6784
Acute Oral ToxicityIII0.7574
Carcinogenicity (Three-class)Non-required0.5693

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0645LogS
Caco-2 Permeability1.8560LogPapp, cm/s
Rat Acute Toxicity2.4950LD50, mol/kg
Fish Toxicity0.6000pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2383pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link