Fenoterol (Predicted)

Basic Info

FADB-China IDP1584
Molecular NameFenoterol
Basis for prediction Orciprenaline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6667
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8692
Similarity (based on MCS)0.6818
2D StructureNo image
SMILESCC(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-0.9294
Human Intestinal AbsorptionHIA+0.9870
Caco-2 PermeabilityCaco2-0.8957
P-glycoprotein SubstrateSubstrate0.7292
P-glycoprotein InhibitorNon-inhibitor0.9064
Non-inhibitor0.9460
Renal Organic Cation TransporterNon-inhibitor0.7992
Distribution
Subcellular localizationMitochondria0.4240
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7004
CYP450 2D6 SubstrateNon-substrate0.7055
CYP450 3A4 SubstrateNon-substrate0.6250
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8308
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8681
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8130
Non-inhibitor0.7963
AMES ToxicityNon AMES toxic0.8609
CarcinogensNon-carcinogens0.9011
Fish ToxicityHigh FHMT0.9382
Tetrahymena Pyriformis ToxicityHigh TPT0.7943
Honey Bee ToxicityLow HBT0.5766
BiodegradationNot ready biodegradable0.9174
Acute Oral ToxicityIII0.7375
Carcinogenicity (Three-class)Non-required0.6870

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6402LogS
Caco-2 Permeability-0.5580LogPapp, cm/s
Rat Acute Toxicity2.1550LD50, mol/kg
Fish Toxicity1.1575pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1008pIGC50, ug/L

References

TitleData Sources
Source DrugBank,
PubChem LinkURL Link