Fenoterol hydrobromide (Predicted)

Basic Info

FADB-China IDP1585
Molecular NameFenoterol hydrobromide
Basis for prediction Orciprenaline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6560
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8692
Similarity (based on MCS)0.6522
2D StructureNo image
SMILESBr.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(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-0.8933
Human Intestinal AbsorptionHIA+0.9945
Caco-2 PermeabilityCaco2-0.8398
P-glycoprotein SubstrateSubstrate0.6957
P-glycoprotein InhibitorNon-inhibitor0.8938
Non-inhibitor0.9060
Renal Organic Cation TransporterNon-inhibitor0.8002
Distribution
Subcellular localizationLysosome0.4760
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6935
CYP450 2D6 SubstrateNon-substrate0.7269
CYP450 3A4 SubstrateNon-substrate0.6115
CYP450 1A2 InhibitorNon-inhibitor0.8392
CYP450 2C9 InhibitorNon-inhibitor0.8444
CYP450 2D6 InhibitorInhibitor0.8409
CYP450 2C19 InhibitorNon-inhibitor0.8229
CYP450 3A4 InhibitorNon-inhibitor0.6552
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8635
Non-inhibitor0.7699
AMES ToxicityNon AMES toxic0.7787
CarcinogensNon-carcinogens0.8711
Fish ToxicityHigh FHMT0.9537
Tetrahymena Pyriformis ToxicityHigh TPT0.9632
Honey Bee ToxicityLow HBT0.5832
BiodegradationNot ready biodegradable0.9757
Acute Oral ToxicityIII0.7006
Carcinogenicity (Three-class)Non-required0.6048

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0686LogS
Caco-2 Permeability-0.4063LogPapp, cm/s
Rat Acute Toxicity2.3796LD50, mol/kg
Fish Toxicity0.7923pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3600pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link