Penbutolol

Basic Info

FADB-China IDC0208
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NamePenbutolol
Molecular Chinese Name喷布洛尔
2D StructureNo image
CAS NumberNone
PubChem CID37464
FormulaC18H29NO2
IUPAC Name(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
InChI KeyKQXKVJAGOJTNJS-HNNXBMFYSA-N
InChIInChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
Canonical SMILES

CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O

Isomeric SMILES

CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Penbutolol
        
            Betapressin
        
            Levopenbutol
        
            Levatol
        
            L-Penbutolol
        
            HOE 893d
        
            S(-)-Penbutolol
        
            PENBUTOLOL SULFATE
        
            Penbutololum
        
            (-)-Penbutolol
Data UploaderMinQing Cai
Update DateAug 02, 2019 13:35

Properties

Property NameProperty Value
Molecular Weight291.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Complexity294
Monoisotopic Mass291.21982918
Exact Mass291.21982918
XLogP4.2
Formal Charge0
Heavy Atom Count21
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.7470
Human Intestinal AbsorptionHIA+0.9935
Caco-2 PermeabilityCaco2+0.5961
P-glycoprotein SubstrateSubstrate0.6827
P-glycoprotein InhibitorNon-inhibitor0.7493
Non-inhibitor0.7789
Renal Organic Cation TransporterNon-inhibitor0.8696
Distribution
Subcellular localizationMitochondria0.9235
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7898
CYP450 2D6 SubstrateSubstrate0.8919
CYP450 3A4 SubstrateNon-substrate0.6339
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.8899
CYP450 2D6 InhibitorInhibitor0.8932
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7132
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9436
Non-inhibitor0.5704
AMES ToxicityNon AMES toxic0.8317
CarcinogensNon-carcinogens0.8643
Fish ToxicityHigh FHMT0.9797
Tetrahymena Pyriformis ToxicityHigh TPT0.9787
Honey Bee ToxicityLow HBT0.5169
BiodegradationNot ready biodegradable0.9927
Acute Oral ToxicityIII0.7755
Carcinogenicity (Three-class)Non-required0.6212

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.5662LogS
Caco-2 Permeability1.2473LogPapp, cm/s
Rat Acute Toxicity2.3931LD50, mol/kg
Fish Toxicity1.6017pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1084pIGC50, ug/L

Related Foods

FADB-China ID F0070
Food Image No Pictures
Food Name Pork, red meat and liver
Food Chinese Name 猪肉、牛羊肉及肝脏
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Penbutolol sulfate		 

ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)