Quinoline (Predicted)

Basic Info

FADB-China IDP2427
Molecular NameQuinoline
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5926
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7405
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESc1ccc2ncccc2c1
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+0.9866
Human Intestinal AbsorptionHIA+0.9961
Caco-2 PermeabilityCaco2+0.7659
P-glycoprotein SubstrateNon-substrate0.7617
P-glycoprotein InhibitorNon-inhibitor0.9517
Non-inhibitor0.9754
Renal Organic Cation TransporterNon-inhibitor0.7613
Distribution
Subcellular localizationLysosome0.6206
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8313
CYP450 2D6 SubstrateNon-substrate0.8351
CYP450 3A4 SubstrateNon-substrate0.7555
CYP450 1A2 InhibitorInhibitor0.9188
CYP450 2C9 InhibitorInhibitor0.5260
CYP450 2D6 InhibitorNon-inhibitor0.5667
CYP450 2C19 InhibitorInhibitor0.8774
CYP450 3A4 InhibitorNon-inhibitor0.8837
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6283
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9575
Non-inhibitor0.8709
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9312
Fish ToxicityHigh FHMT0.5681
Tetrahymena Pyriformis ToxicityHigh TPT0.8189
Honey Bee ToxicityHigh HBT0.5608
BiodegradationNot ready biodegradable0.8030
Acute Oral ToxicityIII0.6050
Carcinogenicity (Three-class)Non-required0.6901

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8427LogS
Caco-2 Permeability1.7335LogPapp, cm/s
Rat Acute Toxicity2.2813LD50, mol/kg
Fish Toxicity1.7656pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2758pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link