Isoproterenol hydrochloride (Predicted)

Basic Info

FADB-China IDP1561
Molecular NameIsoproterenol hydrochloride
Basis for prediction Colterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7400
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9764
Similarity (based on MCS)0.8824
2D StructureNo image
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1.Cl
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-0.9315
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6236
P-glycoprotein SubstrateSubstrate0.5255
P-glycoprotein InhibitorNon-inhibitor0.9265
Non-inhibitor0.9713
Renal Organic Cation TransporterNon-inhibitor0.9001
Distribution
Subcellular localizationMitochondria0.7727
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7311
CYP450 2D6 SubstrateNon-substrate0.6803
CYP450 3A4 SubstrateNon-substrate0.6365
CYP450 1A2 InhibitorInhibitor0.5542
CYP450 2C9 InhibitorNon-inhibitor0.9300
CYP450 2D6 InhibitorNon-inhibitor0.8916
CYP450 2C19 InhibitorNon-inhibitor0.8859
CYP450 3A4 InhibitorNon-inhibitor0.8923
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8975
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9550
Non-inhibitor0.8052
AMES ToxicityNon AMES toxic0.8551
CarcinogensNon-carcinogens0.8601
Fish ToxicityHigh FHMT0.8926
Tetrahymena Pyriformis ToxicityHigh TPT0.9793
Honey Bee ToxicityLow HBT0.5994
BiodegradationNot ready biodegradable0.9677
Acute Oral ToxicityII0.6714
Carcinogenicity (Three-class)Non-required0.6709

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9463LogS
Caco-2 Permeability0.6062LogPapp, cm/s
Rat Acute Toxicity2.8721LD50, mol/kg
Fish Toxicity0.8549pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2165pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link