1-Amino-2-methylanthraquinone (Predicted)

Basic Info

FADB-China IDP2706
Molecular Name1-Amino-2-methylanthraquinone
Basis for prediction Chrysophanol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4615
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5967
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESCc1ccc2c(c1N)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+0.9175
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6856
P-glycoprotein SubstrateNon-substrate0.7677
P-glycoprotein InhibitorInhibitor0.5000
Non-inhibitor0.8534
Renal Organic Cation TransporterNon-inhibitor0.8634
Distribution
Subcellular localizationMitochondria0.5117
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7522
CYP450 2D6 SubstrateNon-substrate0.8017
CYP450 3A4 SubstrateNon-substrate0.6222
CYP450 1A2 InhibitorInhibitor0.8831
CYP450 2C9 InhibitorNon-inhibitor0.7352
CYP450 2D6 InhibitorNon-inhibitor0.8905
CYP450 2C19 InhibitorNon-inhibitor0.8094
CYP450 3A4 InhibitorInhibitor0.5495
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6666
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8960
Non-inhibitor0.8031
AMES ToxicityAMES toxic0.9744
CarcinogensNon-carcinogens0.8288
Fish ToxicityHigh FHMT0.8804
Tetrahymena Pyriformis ToxicityHigh TPT0.9423
Honey Bee ToxicityLow HBT0.6661
BiodegradationNot ready biodegradable0.8872
Acute Oral ToxicityIII0.7861
Carcinogenicity (Three-class)Warning0.5447

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5654LogS
Caco-2 Permeability1.5596LogPapp, cm/s
Rat Acute Toxicity1.9356LD50, mol/kg
Fish Toxicity0.8205pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4662pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3
PubChem LinkURL Link