8-Quinolinol, 2-methyl- (Predicted)

Basic Info

FADB-China IDP2431
Molecular Name8-Quinolinol, 2-methyl-
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5581
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6820
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCc1ccc2cccc(O)c2n1
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+0.9638
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7323
P-glycoprotein SubstrateNon-substrate0.6428
P-glycoprotein InhibitorNon-inhibitor0.9636
Non-inhibitor0.9518
Renal Organic Cation TransporterNon-inhibitor0.8168
Distribution
Subcellular localizationMitochondria0.5456
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6965
CYP450 2D6 SubstrateNon-substrate0.7007
CYP450 3A4 SubstrateNon-substrate0.6326
CYP450 1A2 InhibitorInhibitor0.7806
CYP450 2C9 InhibitorNon-inhibitor0.9347
CYP450 2D6 InhibitorNon-inhibitor0.9507
CYP450 2C19 InhibitorNon-inhibitor0.8263
CYP450 3A4 InhibitorNon-inhibitor0.9126
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8250
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8736
Non-inhibitor0.8770
AMES ToxicityNon AMES toxic0.8126
CarcinogensNon-carcinogens0.9587
Fish ToxicityLow FHMT0.5624
Tetrahymena Pyriformis ToxicityHigh TPT0.7505
Honey Bee ToxicityHigh HBT0.6411
BiodegradationNot ready biodegradable0.8659
Acute Oral ToxicityIII0.8600
Carcinogenicity (Three-class)Non-required0.7385

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0744LogS
Caco-2 Permeability1.4140LogPapp, cm/s
Rat Acute Toxicity1.9770LD50, mol/kg
Fish Toxicity2.1606pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6600pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link