Brombuterol (Predicted)

Basic Info

FADB-China IDP1790
Molecular NameBrombuterol
Basis for prediction Bromoclenbuterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8077
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7238
Similarity (based on MCS)0.8889
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1cc(Br)c(N)c(Br)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+0.8241
Human Intestinal AbsorptionHIA+0.9274
Caco-2 PermeabilityCaco2+0.5154
P-glycoprotein SubstrateSubstrate0.5713
P-glycoprotein InhibitorNon-inhibitor0.8478
Non-inhibitor0.9445
Renal Organic Cation TransporterNon-inhibitor0.9041
Distribution
Subcellular localizationMitochondria0.5435
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8451
CYP450 2D6 SubstrateNon-substrate0.6953
CYP450 3A4 SubstrateNon-substrate0.6210
CYP450 1A2 InhibitorNon-inhibitor0.8433
CYP450 2C9 InhibitorNon-inhibitor0.8261
CYP450 2D6 InhibitorNon-inhibitor0.8861
CYP450 2C19 InhibitorNon-inhibitor0.8753
CYP450 3A4 InhibitorNon-inhibitor0.8822
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5534
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9807
Non-inhibitor0.8349
AMES ToxicityNon AMES toxic0.8725
CarcinogensNon-carcinogens0.5823
Fish ToxicityHigh FHMT0.8689
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityLow HBT0.7587
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6017
Carcinogenicity (Three-class)Non-required0.5282

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8562LogS
Caco-2 Permeability0.9745LogPapp, cm/s
Rat Acute Toxicity2.5583LD50, mol/kg
Fish Toxicity1.3789pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6981pIGC50, ug/L

References

TitleData Sources
Source , National Health Commission of the People's Republic of China
PubChem LinkURL Link