Yellow OB (Predicted)

Basic Info

FADB-China IDP0169
Molecular NameYellow OB
Basis for prediction Sudan I
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6395
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5654
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1ccccc1N=Nc1c(N)ccc2ccccc12
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+0.9243
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7040
P-glycoprotein SubstrateNon-substrate0.6777
P-glycoprotein InhibitorNon-inhibitor0.6670
Non-inhibitor0.8706
Renal Organic Cation TransporterNon-inhibitor0.7870
Distribution
Subcellular localizationMitochondria0.4824
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8274
CYP450 2D6 SubstrateNon-substrate0.8374
CYP450 3A4 SubstrateNon-substrate0.6492
CYP450 1A2 InhibitorInhibitor0.9324
CYP450 2C9 InhibitorNon-inhibitor0.5637
CYP450 2D6 InhibitorNon-inhibitor0.7396
CYP450 2C19 InhibitorInhibitor0.6572
CYP450 3A4 InhibitorInhibitor0.5697
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8765
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9401
Non-inhibitor0.8966
AMES ToxicityAMES toxic0.7171
CarcinogensCarcinogens 0.6499
Fish ToxicityHigh FHMT0.9867
Tetrahymena Pyriformis ToxicityHigh TPT0.9630
Honey Bee ToxicityLow HBT0.7616
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityII0.7407
Carcinogenicity (Three-class)Danger0.3514

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2828LogS
Caco-2 Permeability1.5437LogPapp, cm/s
Rat Acute Toxicity3.3069LD50, mol/kg
Fish Toxicity1.1963pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8729pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link