Penbutolol sulfate (Predicted)

Basic Info

FADB-China IDP1824
Molecular NamePenbutolol sulfate
Basis for prediction Penbutolol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6376
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9737
Similarity (based on MCS)0.4468
2D StructureNo image
SMILESCC(C)(C)NCC(O)COc1ccccc1C1CCCC1.CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=S(=O)(O)O
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-0.6217
Human Intestinal AbsorptionHIA+0.9334
Caco-2 PermeabilityCaco2-0.6458
P-glycoprotein SubstrateSubstrate0.6721
P-glycoprotein InhibitorInhibitor0.5295
Non-inhibitor0.9443
Renal Organic Cation TransporterNon-inhibitor0.9039
Distribution
Subcellular localizationMitochondria0.7459
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7256
CYP450 2D6 SubstrateNon-substrate0.7444
CYP450 3A4 SubstrateNon-substrate0.5193
CYP450 1A2 InhibitorNon-inhibitor0.6885
CYP450 2C9 InhibitorNon-inhibitor0.7367
CYP450 2D6 InhibitorNon-inhibitor0.8315
CYP450 2C19 InhibitorNon-inhibitor0.7024
CYP450 3A4 InhibitorNon-inhibitor0.7963
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6630
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8120
Inhibitor0.6649
AMES ToxicityNon AMES toxic0.6230
CarcinogensCarcinogens 0.5871
Fish ToxicityHigh FHMT0.9995
Tetrahymena Pyriformis ToxicityHigh TPT0.9737
Honey Bee ToxicityHigh HBT0.5198
BiodegradationNot ready biodegradable0.9950
Acute Oral ToxicityIII0.6062
Carcinogenicity (Three-class)Non-required0.6123

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7355LogS
Caco-2 Permeability0.0157LogPapp, cm/s
Rat Acute Toxicity2.3816LD50, mol/kg
Fish Toxicity1.3009pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3782pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link