Penbutolol sulfateProduct ingredient for Penbutolol

Name
Penbutolol sulfate
Drug Entry
Penbutolol

Penbutolol is a drug in the beta-blocker class used to treat hypertension. Penbutolol binds both beta-1 and beta-2 adrenergic receptors, rendering it a non-selective beta-blocker. Penbutolol can act as a partial agonist at beta adrenergic receptors, since it is a sympathomimetric drug. Penbutolol also demonstrates high binding affinity to the 5-hydroxytryptamine receptor 1A with antagonistic effects. This binding characteristic of penbutolol is being investigated for its implications in Antidepressant Therapy. Penbutolol is contraindicated in patients with cardiogenic shock, sinus bradycardia, second and third degree atrioventricular conduction block, bronchial asthma, and those with known hypersensitivity.

Accession Number
DBSALT000137
Structure
Synonyms
Not Available
External IDs
HOE 39-893D / HOE 893D / HOE-39-893D / HOE-893D
UNII
US71433228
CAS Number
38363-32-5
Weight
Average: 389.507
Monoisotopic: 389.187208419
Chemical Formula
C18H31NO6S
InChI Key
KTXVDQNRHZQBOR-RSAXXLAASA-N
InChI
InChI=1S/C18H29NO2.H2O4S/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t15-;/m0./s1
IUPAC Name
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol; sulfuric acid
SMILES
OS(O)(=O)=O.[H][C@](O)(CNC(C)(C)C)COC1=CC=CC=C1C1CCCC1
PubChem Compound
6917868
ChemSpider
5293088
ChEBI
774314
ChEMBL
CHEMBL1200363
Wikipedia
Penbutolol
Predicted Properties
PropertyValueSource
Water Solubility0.0212 mg/mLALOGPS
logP3.84ALOGPS
logP3.55ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.09ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity86.6 m3·mol-1ChemAxon
Polarizability34.59 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon