6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid (Predicted)

Basic Info

FADB-China IDP1052
Molecular Name6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid
Basis for prediction Sunset yellow
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8197
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9310
2D StructureNo image
SMILESO=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
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-0.6085
Human Intestinal AbsorptionHIA+0.9106
Caco-2 PermeabilityCaco2-0.5931
P-glycoprotein SubstrateNon-substrate0.8540
P-glycoprotein InhibitorNon-inhibitor0.7915
Non-inhibitor0.8164
Renal Organic Cation TransporterNon-inhibitor0.8899
Distribution
Subcellular localizationPlasma membrane0.4001
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6764
CYP450 2D6 SubstrateNon-substrate0.8048
CYP450 3A4 SubstrateNon-substrate0.5962
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.5432
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.8127
CYP450 3A4 InhibitorNon-inhibitor0.8755
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8610
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7776
Non-inhibitor0.6718
AMES ToxicityNon AMES toxic0.9582
CarcinogensCarcinogens 0.9089
Fish ToxicityHigh FHMT0.9951
Tetrahymena Pyriformis ToxicityHigh TPT0.5553
Honey Bee ToxicityLow HBT0.5683
BiodegradationNot ready biodegradable0.9451
Acute Oral ToxicityIII0.4838
Carcinogenicity (Three-class)Non-required0.7110

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.6164LogS
Caco-2 Permeability0.2576LogPapp, cm/s
Rat Acute Toxicity1.7204LD50, mol/kg
Fish Toxicity1.1374pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0187pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link