Dantron (Predicted)

Basic Info

FADB-China IDP2690
Molecular NameDantron
Basis for prediction Rhein
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7111
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7866
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1c2cccc(O)c2C(=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+0.7514
Human Intestinal AbsorptionHIA+0.9899
Caco-2 PermeabilityCaco2+0.6963
P-glycoprotein SubstrateNon-substrate0.5556
P-glycoprotein InhibitorNon-inhibitor0.9605
Non-inhibitor0.9419
Renal Organic Cation TransporterNon-inhibitor0.8913
Distribution
Subcellular localizationMitochondria0.8545
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7982
CYP450 2D6 SubstrateNon-substrate0.9168
CYP450 3A4 SubstrateNon-substrate0.7151
CYP450 1A2 InhibitorInhibitor0.8918
CYP450 2C9 InhibitorInhibitor0.7750
CYP450 2D6 InhibitorNon-inhibitor0.7456
CYP450 2C19 InhibitorNon-inhibitor0.6159
CYP450 3A4 InhibitorNon-inhibitor0.8357
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7605
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9505
Non-inhibitor0.9192
AMES ToxicityAMES toxic0.9261
CarcinogensNon-carcinogens0.8930
Fish ToxicityHigh FHMT0.9643
Tetrahymena Pyriformis ToxicityHigh TPT0.9555
Honey Bee ToxicityHigh HBT0.7055
BiodegradationNot ready biodegradable0.7278
Acute Oral ToxicityIII0.5401
Carcinogenicity (Three-class)Warning0.5038

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0729LogS
Caco-2 Permeability0.8844LogPapp, cm/s
Rat Acute Toxicity2.8601LD50, mol/kg
Fish Toxicity-0.3465pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1175pIGC50, ug/L

References

TitleData Sources
Source DrugBank, IARC Carcinogens Group 2B, ToxCast & Tox21 Chemicals
PubChem LinkURL Link