Allura red AC (Predicted)

Basic Info

FADB-China IDP1049
Molecular NameAllura red AC
Basis for prediction Allura Red
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8259
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12
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-0.6472
Human Intestinal AbsorptionHIA+0.8442
Caco-2 PermeabilityCaco2-0.5850
P-glycoprotein SubstrateNon-substrate0.7808
P-glycoprotein InhibitorNon-inhibitor0.6511
Non-inhibitor0.5856
Renal Organic Cation TransporterNon-inhibitor0.8793
Distribution
Subcellular localizationMitochondria0.4455
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6640
CYP450 2D6 SubstrateNon-substrate0.8021
CYP450 3A4 SubstrateNon-substrate0.5204
CYP450 1A2 InhibitorInhibitor0.7937
CYP450 2C9 InhibitorNon-inhibitor0.7109
CYP450 2D6 InhibitorNon-inhibitor0.9432
CYP450 2C19 InhibitorNon-inhibitor0.8843
CYP450 3A4 InhibitorNon-inhibitor0.6390
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6181
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8048
Non-inhibitor0.5538
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.9033
Fish ToxicityHigh FHMT0.9936
Tetrahymena Pyriformis ToxicityHigh TPT0.6624
Honey Bee ToxicityLow HBT0.5131
BiodegradationNot ready biodegradable0.9885
Acute Oral ToxicityIII0.5058
Carcinogenicity (Three-class)Non-required0.4707

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7133LogS
Caco-2 Permeability0.3338LogPapp, cm/s
Rat Acute Toxicity1.9353LD50, mol/kg
Fish Toxicity1.0730pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1692pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link