Mepindolol (Predicted)

Basic Info

FADB-China IDP1830
Molecular NameMepindolol
Basis for prediction Pindolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7424
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8326
Similarity (based on MCS)0.9474
2D StructureNo image
SMILESCc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
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+0.6663
Human Intestinal AbsorptionHIA+0.9946
Caco-2 PermeabilityCaco2+0.8416
P-glycoprotein SubstrateSubstrate0.6618
P-glycoprotein InhibitorNon-inhibitor0.8918
Non-inhibitor0.9235
Renal Organic Cation TransporterNon-inhibitor0.8387
Distribution
Subcellular localizationMitochondria0.8347
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8220
CYP450 2D6 SubstrateSubstrate0.8886
CYP450 3A4 SubstrateNon-substrate0.6800
CYP450 1A2 InhibitorNon-inhibitor0.7551
CYP450 2C9 InhibitorNon-inhibitor0.8989
CYP450 2D6 InhibitorNon-inhibitor0.5536
CYP450 2C19 InhibitorNon-inhibitor0.8491
CYP450 3A4 InhibitorNon-inhibitor0.7728
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8234
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9386
Non-inhibitor0.6063
AMES ToxicityNon AMES toxic0.9139
CarcinogensNon-carcinogens0.9261
Fish ToxicityHigh FHMT0.8589
Tetrahymena Pyriformis ToxicityHigh TPT0.8981
Honey Bee ToxicityHigh HBT0.5246
BiodegradationNot ready biodegradable0.9905
Acute Oral ToxicityII0.6456
Carcinogenicity (Three-class)Non-required0.6018

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.2461LogS
Caco-2 Permeability0.9945LogPapp, cm/s
Rat Acute Toxicity2.8446LD50, mol/kg
Fish Toxicity1.6393pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0327pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link