Quinoline, 2-methyl-, hydrochloride (1:1) (Predicted)

Basic Info

FADB-China IDP0110
Molecular NameQuinoline, 2-methyl-, hydrochloride (1:1)
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9767
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCc1ccc2ccccc2n1.Cl
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+0.9847
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7275
P-glycoprotein SubstrateNon-substrate0.7394
P-glycoprotein InhibitorNon-inhibitor0.9502
Non-inhibitor0.9668
Renal Organic Cation TransporterNon-inhibitor0.7787
Distribution
Subcellular localizationLysosome0.7045
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7301
CYP450 2D6 SubstrateNon-substrate0.8043
CYP450 3A4 SubstrateNon-substrate0.6388
CYP450 1A2 InhibitorInhibitor0.8530
CYP450 2C9 InhibitorNon-inhibitor0.5981
CYP450 2D6 InhibitorNon-inhibitor0.8314
CYP450 2C19 InhibitorInhibitor0.8936
CYP450 3A4 InhibitorNon-inhibitor0.7907
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7048
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9487
Non-inhibitor0.8417
AMES ToxicityAMES toxic0.9717
CarcinogensNon-carcinogens0.8714
Fish ToxicityHigh FHMT0.6847
Tetrahymena Pyriformis ToxicityHigh TPT0.9390
Honey Bee ToxicityHigh HBT0.5367
BiodegradationNot ready biodegradable0.9618
Acute Oral ToxicityIII0.8004
Carcinogenicity (Three-class)Non-required0.7503

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5865LogS
Caco-2 Permeability1.6401LogPapp, cm/s
Rat Acute Toxicity1.9419LD50, mol/kg
Fish Toxicity1.2650pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6542pIGC50, ug/L

References

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