1,3,5-Triazine, hexahydro-1,3,5-trimethyl- (Predicted)

Basic Info

FADB-China IDP1418
Molecular Name1,3,5-Triazine, hexahydro-1,3,5-trimethyl-
Basis for prediction Methenamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.2769
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.4615
2D StructureNo image
SMILESCN1CN(C)CN(C)C1
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+0.9689
Human Intestinal AbsorptionHIA+0.8612
Caco-2 PermeabilityCaco2+0.6642
P-glycoprotein SubstrateNon-substrate0.6010
P-glycoprotein InhibitorNon-inhibitor0.9567
Non-inhibitor0.9539
Renal Organic Cation TransporterNon-inhibitor0.5879
Distribution
Subcellular localizationLysosome0.5516
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9006
CYP450 2D6 SubstrateNon-substrate0.6679
CYP450 3A4 SubstrateNon-substrate0.6466
CYP450 1A2 InhibitorNon-inhibitor0.5741
CYP450 2C9 InhibitorNon-inhibitor0.8380
CYP450 2D6 InhibitorNon-inhibitor0.7987
CYP450 2C19 InhibitorNon-inhibitor0.8692
CYP450 3A4 InhibitorNon-inhibitor0.9518
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8994
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8149
Non-inhibitor0.8211
AMES ToxicityAMES toxic0.5392
CarcinogensNon-carcinogens0.8621
Fish ToxicityLow FHMT0.9749
Tetrahymena Pyriformis ToxicityLow TPT0.8517
Honey Bee ToxicityLow HBT0.6972
BiodegradationReady biodegradable0.7445
Acute Oral ToxicityII0.6357
Carcinogenicity (Three-class)Non-required0.5757

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.8356LogS
Caco-2 Permeability1.5565LogPapp, cm/s
Rat Acute Toxicity2.8052LD50, mol/kg
Fish Toxicity3.5865pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1276pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals, ToxCast & Tox21 Chemicals
PubChem LinkURL Link