Etilefrine hydrochloride (Predicted)

Basic Info

FADB-China IDP1583
Molecular NameEtilefrine hydrochloride
Basis for prediction Terbutaline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4167
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9009
Similarity (based on MCS)0.7647
2D StructureNo image
SMILESCCNCC(O)c1cccc(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-0.8948
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5463
P-glycoprotein SubstrateSubstrate0.6494
P-glycoprotein InhibitorNon-inhibitor0.9615
Non-inhibitor0.9490
Renal Organic Cation TransporterNon-inhibitor0.8366
Distribution
Subcellular localizationLysosome0.5652
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7140
CYP450 2D6 SubstrateNon-substrate0.6982
CYP450 3A4 SubstrateNon-substrate0.6941
CYP450 1A2 InhibitorNon-inhibitor0.7619
CYP450 2C9 InhibitorNon-inhibitor0.8820
CYP450 2D6 InhibitorNon-inhibitor0.8283
CYP450 2C19 InhibitorNon-inhibitor0.7168
CYP450 3A4 InhibitorNon-inhibitor0.7521
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7959
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.5238
Non-inhibitor0.7521
AMES ToxicityNon AMES toxic0.8378
CarcinogensNon-carcinogens0.7082
Fish ToxicityHigh FHMT0.6715
Tetrahymena Pyriformis ToxicityHigh TPT0.6491
Honey Bee ToxicityLow HBT0.5336
BiodegradationNot ready biodegradable0.7707
Acute Oral ToxicityII0.6312
Carcinogenicity (Three-class)Non-required0.7095

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6669LogS
Caco-2 Permeability0.7795LogPapp, cm/s
Rat Acute Toxicity3.1785LD50, mol/kg
Fish Toxicity1.4745pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6707pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link