Isoquinoline (Predicted)

Basic Info

FADB-China IDP2426
Molecular NameIsoquinoline
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4691
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.5120
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESc1ccc2cnccc2c1
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+0.9831
Human Intestinal AbsorptionHIA+0.9944
Caco-2 PermeabilityCaco2+0.8070
P-glycoprotein SubstrateNon-substrate0.7451
P-glycoprotein InhibitorNon-inhibitor0.9675
Non-inhibitor0.9704
Renal Organic Cation TransporterNon-inhibitor0.7623
Distribution
Subcellular localizationLysosome0.6283
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8446
CYP450 2D6 SubstrateNon-substrate0.8608
CYP450 3A4 SubstrateNon-substrate0.7764
CYP450 1A2 InhibitorInhibitor0.9283
CYP450 2C9 InhibitorInhibitor0.6012
CYP450 2D6 InhibitorNon-inhibitor0.5080
CYP450 2C19 InhibitorInhibitor0.8223
CYP450 3A4 InhibitorNon-inhibitor0.5818
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5718
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9201
Non-inhibitor0.8633
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.9122
Fish ToxicityHigh FHMT0.5875
Tetrahymena Pyriformis ToxicityHigh TPT0.8278
Honey Bee ToxicityHigh HBT0.6080
BiodegradationNot ready biodegradable0.6519
Acute Oral ToxicityII0.7518
Carcinogenicity (Three-class)Non-required0.5977

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7193LogS
Caco-2 Permeability1.8350LogPapp, cm/s
Rat Acute Toxicity2.5237LD50, mol/kg
Fish Toxicity1.6984pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3891pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link