Sudan Brown RR (Predicted)

Basic Info

FADB-China IDP0167
Molecular NameSudan Brown RR
Basis for prediction Sudan I
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5170
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6087
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESNc1ccc(N=Nc2cccc3ccccc23)c(N)c1
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+0.8498
Human Intestinal AbsorptionHIA+0.9924
Caco-2 PermeabilityCaco2+0.6465
P-glycoprotein SubstrateNon-substrate0.6750
P-glycoprotein InhibitorNon-inhibitor0.7411
Non-inhibitor0.7948
Renal Organic Cation TransporterNon-inhibitor0.8037
Distribution
Subcellular localizationLysosome0.4688
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8724
CYP450 2D6 SubstrateNon-substrate0.8571
CYP450 3A4 SubstrateNon-substrate0.7034
CYP450 1A2 InhibitorInhibitor0.9708
CYP450 2C9 InhibitorInhibitor0.5542
CYP450 2D6 InhibitorNon-inhibitor0.8012
CYP450 2C19 InhibitorInhibitor0.7135
CYP450 3A4 InhibitorNon-inhibitor0.6074
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8945
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9576
Non-inhibitor0.8436
AMES ToxicityAMES toxic0.7343
CarcinogensCarcinogens 0.6889
Fish ToxicityHigh FHMT0.9713
Tetrahymena Pyriformis ToxicityHigh TPT0.9216
Honey Bee ToxicityLow HBT0.7515
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5343
Carcinogenicity (Three-class)Warning0.4176

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8479LogS
Caco-2 Permeability1.2616LogPapp, cm/s
Rat Acute Toxicity2.6102LD50, mol/kg
Fish Toxicity1.2560pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5439pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link