General Information of the Compound
Compound ID
CP0075433
Compound Name
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
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Synonyms
(+-)-5-(2-((1,1-Dimethylethyl)amino)-1-hydroxyethyl)-1,3-benzenediol
(+-)-Terbutaline
1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-(9CI)
5-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,3-BENZENEDIOL
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol
5-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,3-diol
Asthmasian
Asthmasian (TN)
Brethaire
Brethaire (TN)
Brethine
Brethine (TN)
Brican
Bricanyl
Bricanyl (TN)
Bricar
Bricaril
Bricyn
KWD 2019
KWD-2019
Terbutalin
Terbutalina
Terbutalina [DCIT]
Terbutaline
Terbutaline (INN)
Terbutaline [INN:BAN]
Terbutaline sulfate
Terbutalino
Terbutalino [INN-Spanish]
Terbutalinum
Terbutalinum [INN-Latin]
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Structure
Formula
C12H19NO3
Molecular Weight
225.288
Canonical SMILES
CC(C)(C)NCC(O)c1cc(O)cc(O)c1
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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
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InChIKey
XWTYSIMOBUGWOL-UHFFFAOYSA-N
CAS
46719-29-3
23031-25-6
Physicochemical Property
logP
1.5193
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
72.72
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5403
SID: 15220540
ChEMBL ID
CHEMBL1760
DrugBank ID
DB00871
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01494, Beta-2 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000246 NCI-H292
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 3162.28 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 2510 nM
2 Kd = 2511.89 nM
Clinical Information about the Compound
Drug 1 ( Terbutaline )
Drug Name Terbutaline
Company Ben Venue Laboratories
Indication
Asthma
Approved
Target(s)
Adrenergic receptor beta-2 (ADRB2)
 Target Info 
Agonist