Dimethylamine (Predicted)

Basic Info

FADB-China IDP0138
Molecular NameDimethylamine
Basis for prediction Dimethyl ammonium chloride
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCNC
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+0.9544
Human Intestinal AbsorptionHIA+0.9853
Caco-2 PermeabilityCaco2+0.6888
P-glycoprotein SubstrateNon-substrate0.7948
P-glycoprotein InhibitorNon-inhibitor0.9699
Non-inhibitor0.9871
Renal Organic Cation TransporterNon-inhibitor0.8814
Distribution
Subcellular localizationLysosome0.8554
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8389
CYP450 2D6 SubstrateNon-substrate0.7766
CYP450 3A4 SubstrateNon-substrate0.6989
CYP450 1A2 InhibitorNon-inhibitor0.9210
CYP450 2C9 InhibitorNon-inhibitor0.9501
CYP450 2D6 InhibitorNon-inhibitor0.9058
CYP450 2C19 InhibitorNon-inhibitor0.9432
CYP450 3A4 InhibitorNon-inhibitor0.9687
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9333
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9261
Non-inhibitor0.9450
AMES ToxicityNon AMES toxic0.9333
CarcinogensCarcinogens 0.5689
Fish ToxicityLow FHMT0.7226
Tetrahymena Pyriformis ToxicityLow TPT0.9399
Honey Bee ToxicityHigh HBT0.6886
BiodegradationReady biodegradable0.7675
Acute Oral ToxicityIII0.8225
Carcinogenicity (Three-class)Non-required0.6996

ADMET -- Regression

Model Value Unit
Aqueous solubility0.8422LogS
Caco-2 Permeability1.5142LogPapp, cm/s
Rat Acute Toxicity1.8416LD50, mol/kg
Fish Toxicity2.9112pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.4353pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link