Isoquinoline, 3-methyl- (Predicted)

Basic Info

FADB-China IDP2429
Molecular NameIsoquinoline, 3-methyl-
Basis for prediction Quinaldine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5238
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6952
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESCc1cc2ccccc2cn1
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+0.9843
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7316
P-glycoprotein SubstrateNon-substrate0.6957
P-glycoprotein InhibitorNon-inhibitor0.9307
Non-inhibitor0.9721
Renal Organic Cation TransporterNon-inhibitor0.7734
Distribution
Subcellular localizationLysosome0.6679
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7755
CYP450 2D6 SubstrateNon-substrate0.8226
CYP450 3A4 SubstrateNon-substrate0.7131
CYP450 1A2 InhibitorInhibitor0.8974
CYP450 2C9 InhibitorNon-inhibitor0.6730
CYP450 2D6 InhibitorNon-inhibitor0.7249
CYP450 2C19 InhibitorInhibitor0.8342
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7023
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9514
Non-inhibitor0.8562
AMES ToxicityAMES toxic0.9108
CarcinogensNon-carcinogens0.9288
Fish ToxicityHigh FHMT0.5766
Tetrahymena Pyriformis ToxicityHigh TPT0.8835
Honey Bee ToxicityHigh HBT0.5402
BiodegradationNot ready biodegradable0.8665
Acute Oral ToxicityIII0.8381
Carcinogenicity (Three-class)Non-required0.7083

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1670LogS
Caco-2 Permeability1.6846LogPapp, cm/s
Rat Acute Toxicity2.0970LD50, mol/kg
Fish Toxicity1.9939pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5077pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link