Pindolol (Predicted)

Basic Info

FADB-China IDP2106
Molecular NamePindolol
Basis for prediction Carazolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6575
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8851
Similarity (based on MCS)0.8182
2D StructureNo image
SMILESCC(C)NCC(O)COc1cccc2[nH]ccc12
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+0.6929
Human Intestinal AbsorptionHIA+0.9951
Caco-2 PermeabilityCaco2+0.8867
P-glycoprotein SubstrateSubstrate0.6667
P-glycoprotein InhibitorNon-inhibitor0.9272
Non-inhibitor0.9423
Renal Organic Cation TransporterNon-inhibitor0.8179
Distribution
Subcellular localizationMitochondria0.8330
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8315
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.7080
CYP450 1A2 InhibitorNon-inhibitor0.7809
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.5000
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8331
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9404
Non-inhibitor0.5774
AMES ToxicityNon AMES toxic0.9218
CarcinogensNon-carcinogens0.9367
Fish ToxicityHigh FHMT0.8578
Tetrahymena Pyriformis ToxicityHigh TPT0.8456
Honey Bee ToxicityLow HBT0.5147
BiodegradationNot ready biodegradable0.9843
Acute Oral ToxicityII0.7438
Carcinogenicity (Three-class)Non-required0.6203

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.0593LogS
Caco-2 Permeability0.9926LogPapp, cm/s
Rat Acute Toxicity2.9438LD50, mol/kg
Fish Toxicity1.7398pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1142pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link