Melamine Formaldehyde (Predicted)

Basic Info

FADB-China IDP0099
Molecular NameMelamine Formaldehyde
Basis for prediction Melamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9492
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9796
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESC=O.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+0.9052
Human Intestinal AbsorptionHIA+0.9388
Caco-2 PermeabilityCaco2+0.6090
P-glycoprotein SubstrateNon-substrate0.7765
P-glycoprotein InhibitorNon-inhibitor0.9549
Non-inhibitor0.9632
Renal Organic Cation TransporterNon-inhibitor0.8534
Distribution
Subcellular localizationLysosome0.4406
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9107
CYP450 2D6 SubstrateNon-substrate0.8604
CYP450 3A4 SubstrateNon-substrate0.8258
CYP450 1A2 InhibitorNon-inhibitor0.7951
CYP450 2C9 InhibitorNon-inhibitor0.9767
CYP450 2D6 InhibitorNon-inhibitor0.9858
CYP450 2C19 InhibitorNon-inhibitor0.9541
CYP450 3A4 InhibitorNon-inhibitor0.9269
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9635
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9450
Non-inhibitor0.9426
AMES ToxicityNon AMES toxic0.8321
CarcinogensNon-carcinogens0.9147
Fish ToxicityLow FHMT0.8691
Tetrahymena Pyriformis ToxicityHigh TPT0.5087
Honey Bee ToxicityLow HBT0.8146
BiodegradationNot ready biodegradable0.9409
Acute Oral ToxicityIII0.7696
Carcinogenicity (Three-class)Non-required0.5805

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.3511LogS
Caco-2 Permeability1.2743LogPapp, cm/s
Rat Acute Toxicity1.7980LD50, mol/kg
Fish Toxicity2.5057pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4492pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link