Propranolol hydrochloride (Predicted)

Basic Info

FADB-China IDP0069
Molecular NamePropranolol hydrochloride
Basis for prediction Propranolol（Propanalol）
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.9857
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9500
2D StructureNo image
SMILESCC(C)NCC(O)COc1cccc2ccccc12.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-0.8127
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.6607
P-glycoprotein SubstrateSubstrate0.6591
P-glycoprotein InhibitorNon-inhibitor0.5144
Non-inhibitor0.7988
Renal Organic Cation TransporterNon-inhibitor0.8216
Distribution
Subcellular localizationMitochondria0.5396
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7448
CYP450 2D6 SubstrateSubstrate0.8229
CYP450 3A4 SubstrateNon-substrate0.5980
CYP450 1A2 InhibitorInhibitor0.8802
CYP450 2C9 InhibitorNon-inhibitor0.8617
CYP450 2D6 InhibitorInhibitor0.8299
CYP450 2C19 InhibitorNon-inhibitor0.7702
CYP450 3A4 InhibitorNon-inhibitor0.8239
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7770
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9135
Inhibitor0.6958
AMES ToxicityNon AMES toxic0.8749
CarcinogensNon-carcinogens0.8524
Fish ToxicityHigh FHMT0.9852
Tetrahymena Pyriformis ToxicityHigh TPT0.9883
Honey Bee ToxicityHigh HBT0.5506
BiodegradationNot ready biodegradable0.9953
Acute Oral ToxicityIII0.7585
Carcinogenicity (Three-class)Non-required0.7061

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3947LogS
Caco-2 Permeability1.0617LogPapp, cm/s
Rat Acute Toxicity2.6840LD50, mol/kg
Fish Toxicity0.9898pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3347pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link