2-Ethylanthraquinone (Predicted)

Basic Info

FADB-China IDP2707
Molecular Name2-Ethylanthraquinone
Basis for prediction Chrysophanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4122
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6732
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCCc1ccc2c(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+0.9556
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8587
P-glycoprotein SubstrateNon-substrate0.5697
P-glycoprotein InhibitorNon-inhibitor0.5249
Non-inhibitor0.7469
Renal Organic Cation TransporterNon-inhibitor0.8484
Distribution
Subcellular localizationMitochondria0.7542
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7465
CYP450 2D6 SubstrateNon-substrate0.8923
CYP450 3A4 SubstrateNon-substrate0.6915
CYP450 1A2 InhibitorInhibitor0.9556
CYP450 2C9 InhibitorInhibitor0.7653
CYP450 2D6 InhibitorNon-inhibitor0.7434
CYP450 2C19 InhibitorInhibitor0.5562
CYP450 3A4 InhibitorNon-inhibitor0.8956
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5260
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8757
Non-inhibitor0.8601
AMES ToxicityAMES toxic0.5276
CarcinogensNon-carcinogens0.8536
Fish ToxicityHigh FHMT0.8444
Tetrahymena Pyriformis ToxicityHigh TPT0.9977
Honey Bee ToxicityHigh HBT0.7187
BiodegradationNot ready biodegradable0.7807
Acute Oral ToxicityIII0.8294
Carcinogenicity (Three-class)Non-required0.5798

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0899LogS
Caco-2 Permeability1.7669LogPapp, cm/s
Rat Acute Toxicity1.9586LD50, mol/kg
Fish Toxicity0.4384pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4288pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, OECD HPV Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link