Dithranol (Predicted)

Basic Info

FADB-China IDP2700
Molecular NameDithranol
Basis for prediction Emodin
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3538
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7808
Similarity (based on MCS)0.8500
2D StructureNo image
SMILESO=C1c2c(O)cccc2Cc2cccc(O)c21
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+0.7211
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.8675
P-glycoprotein SubstrateNon-substrate0.5416
P-glycoprotein InhibitorNon-inhibitor0.9696
Non-inhibitor0.9447
Renal Organic Cation TransporterNon-inhibitor0.8546
Distribution
Subcellular localizationMitochondria0.8475
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7569
CYP450 2D6 SubstrateNon-substrate0.9176
CYP450 3A4 SubstrateNon-substrate0.6859
CYP450 1A2 InhibitorInhibitor0.9548
CYP450 2C9 InhibitorInhibitor0.7616
CYP450 2D6 InhibitorNon-inhibitor0.7483
CYP450 2C19 InhibitorInhibitor0.7646
CYP450 3A4 InhibitorNon-inhibitor0.8253
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5159
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9591
Non-inhibitor0.8961
AMES ToxicityAMES toxic0.8289
CarcinogensNon-carcinogens0.8862
Fish ToxicityHigh FHMT0.9264
Tetrahymena Pyriformis ToxicityHigh TPT0.9503
Honey Bee ToxicityHigh HBT0.7556
BiodegradationNot ready biodegradable0.8604
Acute Oral ToxicityIII0.6675
Carcinogenicity (Three-class)Warning0.5319

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0293LogS
Caco-2 Permeability1.5436LogPapp, cm/s
Rat Acute Toxicity2.7591LD50, mol/kg
Fish Toxicity0.4481pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1249pIGC50, ug/L

References

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