Yellow AB (Predicted)

Basic Info

FADB-China IDP0168
Molecular NameYellow AB
Basis for prediction Sudan I
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6250
Similarity (based on MCS)0.9000
2D StructureNo image
SMILESNc1ccc2ccccc2c1N=Nc1ccccc1
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+0.9321
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7183
P-glycoprotein SubstrateNon-substrate0.7458
P-glycoprotein InhibitorNon-inhibitor0.7356
Non-inhibitor0.8872
Renal Organic Cation TransporterNon-inhibitor0.7757
Distribution
Subcellular localizationMitochondria0.4554
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8727
CYP450 2D6 SubstrateNon-substrate0.8515
CYP450 3A4 SubstrateNon-substrate0.6879
CYP450 1A2 InhibitorInhibitor0.9402
CYP450 2C9 InhibitorInhibitor0.5419
CYP450 2D6 InhibitorNon-inhibitor0.7785
CYP450 2C19 InhibitorInhibitor0.7010
CYP450 3A4 InhibitorNon-inhibitor0.6111
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8637
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9477
Non-inhibitor0.9067
AMES ToxicityNon AMES toxic0.5000
CarcinogensCarcinogens 0.6316
Fish ToxicityHigh FHMT0.9855
Tetrahymena Pyriformis ToxicityHigh TPT0.9251
Honey Bee ToxicityLow HBT0.7459
BiodegradationNot ready biodegradable0.9963
Acute Oral ToxicityII0.5033
Carcinogenicity (Three-class)Warning0.4600

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4426LogS
Caco-2 Permeability1.6223LogPapp, cm/s
Rat Acute Toxicity3.0115LD50, mol/kg
Fish Toxicity1.0233pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7473pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link