General Information of the Compound
Compound ID
CP0075183
Compound Name
4-(2-amino-1-hydroxy-ethyl)phenol;hydrochloride
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Synonyms
1-(p-Hydroxyphenyl)-2-aminoethanol
4-(2-Amino-1-hydroxyethyl)phenol
4-Octopamine
Alpha-(Aminoethyl)-4-hydroxybenzenemethanol
Alpha-(Aminoethyl)-p-hydroxybenzyl alcohol
Alpha-(Aminomethyl)-p-hydroxybenzyl alcohol
Alpha-(aminomethyl)-4-hydroxybenzenemethanol
Alpha-Aminoethyl-4-hydroxybenzylalkohol
Analet
Beta-hydroxytyramine
ND 50
Norden
Norfen
Norphen
Norsympathol
Norsympatol
Norsynephrine
Octapamine
Octopamin
Octopamina
Octopamina [INN-Spanish]
Octopamina [Spanish]
Octopamine
Octopamine [INN]
Octopamine hydrochloride
Octopaminum
Octopaminum [INN-Latin]
Octopaminum [Latin]
P-Hydroxyphenylethanolamine
P-Norsynephrin
P-Octopamine
Para-Octopamine
Paraoxyphenyl aminoethanol
TBB066518
WIN 5512
WV 569
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Structure
Formula
C8H11NO2
Molecular Weight
153.181
Canonical SMILES
NCC(O)c1ccc(O)cc1
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InChI
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
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InChIKey
QHGUCRYDKWKLMG-UHFFFAOYSA-N
Physicochemical Property
logP
0.3843
Rotatable Bonds
2
Heavy Atom Count
11
Polar Areas
66.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
11

"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: 4581
SID: 15170928
ChEMBL ID
CHEMBL53929
DrugBank ID
DB13251
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: PT06796, POU domain, class 2, transcription factor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Km = 388600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Octopamine )
Drug Name Octopamine
Company Sanofi-aventis
Indication
Thrombosis
Discontinued in Phase 2a
Target(s)
Coagulation factor Xa (F10)
 Target Info 
Inhibitor