BITOLTEROL MESYLATE (Predicted)

Basic Info

FADB-China IDP0059
Molecular NameBITOLTEROL MESYLATE
Basis for prediction Bitolterol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9583
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9829
Similarity (based on MCS)0.8718
2D StructureNo image
SMILESCS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
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-0.6476
Human Intestinal AbsorptionHIA+0.8615
Caco-2 PermeabilityCaco2-0.6669
P-glycoprotein SubstrateSubstrate0.5399
P-glycoprotein InhibitorNon-inhibitor0.5607
Non-inhibitor0.9620
Renal Organic Cation TransporterNon-inhibitor0.9123
Distribution
Subcellular localizationMitochondria0.5567
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7521
CYP450 2D6 SubstrateNon-substrate0.8022
CYP450 3A4 SubstrateSubstrate0.5242
CYP450 1A2 InhibitorNon-inhibitor0.7243
CYP450 2C9 InhibitorNon-inhibitor0.7677
CYP450 2D6 InhibitorNon-inhibitor0.8733
CYP450 2C19 InhibitorNon-inhibitor0.7571
CYP450 3A4 InhibitorNon-inhibitor0.8879
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8554
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9088
Non-inhibitor0.6051
AMES ToxicityNon AMES toxic0.6312
CarcinogensCarcinogens 0.6227
Fish ToxicityHigh FHMT0.9921
Tetrahymena Pyriformis ToxicityHigh TPT0.9271
Honey Bee ToxicityHigh HBT0.5838
BiodegradationNot ready biodegradable0.9886
Acute Oral ToxicityIII0.6104
Carcinogenicity (Three-class)Non-required0.6400

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5714LogS
Caco-2 Permeability-0.3513LogPapp, cm/s
Rat Acute Toxicity2.3000LD50, mol/kg
Fish Toxicity1.1284pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1052pIGC50, ug/L

References

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