Isoetarine (Predicted)

Basic Info

FADB-China IDP1567
Molecular NameIsoetarine
Basis for prediction Isoproterenol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6733
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7974
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESCCC(NC(C)C)C(O)c1ccc(O)c(O)c1
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-0.9488
Human Intestinal AbsorptionHIA+0.9956
Caco-2 PermeabilityCaco2-0.5564
P-glycoprotein SubstrateSubstrate0.5499
P-glycoprotein InhibitorNon-inhibitor0.8820
Non-inhibitor0.9620
Renal Organic Cation TransporterNon-inhibitor0.9379
Distribution
Subcellular localizationMitochondria0.7075
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8052
CYP450 2D6 SubstrateNon-substrate0.5843
CYP450 3A4 SubstrateNon-substrate0.5841
CYP450 1A2 InhibitorNon-inhibitor0.7285
CYP450 2C9 InhibitorNon-inhibitor0.8126
CYP450 2D6 InhibitorNon-inhibitor0.7513
CYP450 2C19 InhibitorNon-inhibitor0.8375
CYP450 3A4 InhibitorNon-inhibitor0.8819
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7781
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9676
Non-inhibitor0.7683
AMES ToxicityNon AMES toxic0.7703
CarcinogensNon-carcinogens0.8754
Fish ToxicityHigh FHMT0.8248
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityLow HBT0.5000
BiodegradationNot ready biodegradable0.9363
Acute Oral ToxicityIII0.7434
Carcinogenicity (Three-class)Non-required0.6694

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4050LogS
Caco-2 Permeability0.6191LogPapp, cm/s
Rat Acute Toxicity2.4960LD50, mol/kg
Fish Toxicity1.6270pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7022pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link