Pirbuterol hydrochloride (Predicted)

Basic Info

FADB-China IDP0064
Molecular NamePirbuterol hydrochloride
Basis for prediction Pirbuterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9730
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.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-0.9035
Human Intestinal AbsorptionHIA+0.9868
Caco-2 PermeabilityCaco2-0.6102
P-glycoprotein SubstrateSubstrate0.7324
P-glycoprotein InhibitorNon-inhibitor0.9564
Non-inhibitor0.9876
Renal Organic Cation TransporterNon-inhibitor0.8435
Distribution
Subcellular localizationMitochondria0.6553
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7706
CYP450 2D6 SubstrateNon-substrate0.7679
CYP450 3A4 SubstrateNon-substrate0.5980
CYP450 1A2 InhibitorNon-inhibitor0.8620
CYP450 2C9 InhibitorNon-inhibitor0.8765
CYP450 2D6 InhibitorNon-inhibitor0.8973
CYP450 2C19 InhibitorNon-inhibitor0.8456
CYP450 3A4 InhibitorNon-inhibitor0.8483
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8965
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9727
Non-inhibitor0.9299
AMES ToxicityNon AMES toxic0.7753
CarcinogensNon-carcinogens0.8569
Fish ToxicityLow FHMT0.8012
Tetrahymena Pyriformis ToxicityHigh TPT0.9279
Honey Bee ToxicityLow HBT0.7122
BiodegradationNot ready biodegradable0.9970
Acute Oral ToxicityIII0.6380
Carcinogenicity (Three-class)Non-required0.5146

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.8741LogS
Caco-2 Permeability0.7222LogPapp, cm/s
Rat Acute Toxicity2.5760LD50, mol/kg
Fish Toxicity1.5233pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1712pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link