Isoprenaline (Predicted)

Basic Info

FADB-China IDP1553
Molecular NameIsoprenaline
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7551
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9764
Similarity (based on MCS)0.9375
2D StructureNo image
SMILESCC(C)NCC(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-0.9705
Human Intestinal AbsorptionHIA+0.9936
Caco-2 PermeabilityCaco2-0.6775
P-glycoprotein SubstrateSubstrate0.5776
P-glycoprotein InhibitorNon-inhibitor0.9039
Non-inhibitor0.9709
Renal Organic Cation TransporterNon-inhibitor0.8983
Distribution
Subcellular localizationMitochondria0.8131
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7778
CYP450 2D6 SubstrateNon-substrate0.6679
CYP450 3A4 SubstrateNon-substrate0.6939
CYP450 1A2 InhibitorInhibitor0.6221
CYP450 2C9 InhibitorNon-inhibitor0.9558
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9484
CYP450 3A4 InhibitorNon-inhibitor0.9556
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9318
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9576
Non-inhibitor0.8045
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.8391
Tetrahymena Pyriformis ToxicityHigh TPT0.9268
Honey Bee ToxicityLow HBT0.5673
BiodegradationNot ready biodegradable0.8925
Acute Oral ToxicityII0.7502
Carcinogenicity (Three-class)Non-required0.6550

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.4619LogS
Caco-2 Permeability0.4578LogPapp, cm/s
Rat Acute Toxicity2.7434LD50, mol/kg
Fish Toxicity1.4304pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0161pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link