Quinoline, 2,6-dimethyl- (Predicted)

Basic Info

FADB-China IDP2430
Molecular NameQuinoline, 2,6-dimethyl-
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6279
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8428
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCc1ccc2nc(C)ccc2c1
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+0.9846
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.7441
P-glycoprotein SubstrateNon-substrate0.6965
P-glycoprotein InhibitorNon-inhibitor0.9195
Non-inhibitor0.9736
Renal Organic Cation TransporterNon-inhibitor0.7896
Distribution
Subcellular localizationLysosome0.6999
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8094
CYP450 2D6 SubstrateNon-substrate0.7986
CYP450 3A4 SubstrateNon-substrate0.6645
CYP450 1A2 InhibitorInhibitor0.7955
CYP450 2C9 InhibitorNon-inhibitor0.8258
CYP450 2D6 InhibitorNon-inhibitor0.6158
CYP450 2C19 InhibitorInhibitor0.8602
CYP450 3A4 InhibitorNon-inhibitor0.7629
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7327
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9637
Non-inhibitor0.8180
AMES ToxicityAMES toxic0.9340
CarcinogensNon-carcinogens0.9157
Fish ToxicityHigh FHMT0.5680
Tetrahymena Pyriformis ToxicityHigh TPT0.9113
Honey Bee ToxicityHigh HBT0.5675
BiodegradationNot ready biodegradable0.8863
Acute Oral ToxicityIII0.6056
Carcinogenicity (Three-class)Non-required0.6928

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0335LogS
Caco-2 Permeability1.7334LogPapp, cm/s
Rat Acute Toxicity2.3738LD50, mol/kg
Fish Toxicity1.6787pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5790pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link