1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, hydrochloride (Predicted)

Basic Info

FADB-China IDP0100
Molecular Name1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, hydrochloride
Basis for prediction Melamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9180
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9796
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESC=O.Cl.Nc1nc(N)nc(N)n1
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+0.9092
Human Intestinal AbsorptionHIA+0.9808
Caco-2 PermeabilityCaco2+0.5892
P-glycoprotein SubstrateNon-substrate0.8114
P-glycoprotein InhibitorNon-inhibitor0.9686
Non-inhibitor0.9578
Renal Organic Cation TransporterNon-inhibitor0.8509
Distribution
Subcellular localizationLysosome0.5244
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8883
CYP450 2D6 SubstrateNon-substrate0.8734
CYP450 3A4 SubstrateNon-substrate0.7794
CYP450 1A2 InhibitorNon-inhibitor0.6858
CYP450 2C9 InhibitorNon-inhibitor0.9667
CYP450 2D6 InhibitorNon-inhibitor0.9724
CYP450 2C19 InhibitorNon-inhibitor0.9270
CYP450 3A4 InhibitorNon-inhibitor0.8532
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9433
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9417
Non-inhibitor0.9415
AMES ToxicityNon AMES toxic0.8003
CarcinogensNon-carcinogens0.8687
Fish ToxicityLow FHMT0.8059
Tetrahymena Pyriformis ToxicityHigh TPT0.8488
Honey Bee ToxicityLow HBT0.8278
BiodegradationNot ready biodegradable0.9839
Acute Oral ToxicityIII0.6086
Carcinogenicity (Three-class)Non-required0.5667

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1004LogS
Caco-2 Permeability1.3395LogPapp, cm/s
Rat Acute Toxicity2.0527LD50, mol/kg
Fish Toxicity1.9285pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0447pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link