TERBUTALINE

Search structure
Synonyms:
Status: Approved (1974)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R03AC03
UNII: N8ONU3L3PG

Structure
InChI Key XWTYSIMOBUGWOL-UHFFFAOYSA-N
Smile CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChI
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19NO3
Molecular Weight 225.29
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 72.72
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 0.9 - EXP
Henry's Law Constant 1.65E-18 atm-m3/mole EST
Atmospheric OH Rate Constant 2.83E-10 cm3/molecule-sec EST
Water Solubility 2.13E+05 mg/L EST
Vapor Pressure 1.00E-07 mm Hg EST

Pharmacology

Primary Target
β2-adrenoceptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
3162 - 2510-2512 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 3

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Asthma 3 D001249 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 3 D029424 ClinicalTrials
Neuralgia 2 D009437 ClinicalTrials
Diabetes Mellitus, Type 1 1 D003922 ClinicalTrials

Related Entries

MCS

Salt

Cross References

Resources Reference
CAS NUMBER 23031-25-6
ChEBI 9449
ChEMBL CHEMBL1760
DrugBank DB00871
DrugCentral 2598
EPA CompTox DTXSID7021310
FDA SRS N8ONU3L3PG
Human Metabolome Database HMDB0015009
Guide to Pharmacology 560
KEGG C07129
PharmGKB PA451616
PubChem 5403
SureChEMBL SCHEMBL4391
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