Basic Molecular Information

Basic Information

DICL ID
DICL_CP_0311440
PubChem CID
Molecular Formula
C10H14O4
Molecular Weight
198.218 g/mol
Synonyms/Alias
[guaifenesin; 93-14-1; Guaiphenesin; Guaiacol glyceryl ether; 3-(2-methoxyphenoxy)propane-1;2-diol; GLYCERYL GUAIACOLATE; Methphenoxydiol; Glycerol guaiacolate; Guaiphenesine; Robitussin; Mucinex; Aer...
InChI Key
HSRJKNPTNIJEKV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
IUPAC Name
3-(2-methoxyphenoxy)propane-1,2-diol
CAS Number
1404-90-6

Structure Information

Chemical Structure Visualization

SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF

28 28 0 0 0 0 0 0 0 0999 V2000
-2.5520 2.0131 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 1.5483 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 0.329...

Experimental Data

Activity Data

Target Ion Channel
Aquaporin-4
Uniprot Accession Number
Function
Inactive
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect

Experimental Conditions

pH
Not mention
Holding Potential
Not specified
Temperature
18 °C
Test Method
Binding assay
Test Species
Xenopus laevis oocyte

Binding Information

Binding Site
Not specified
Binding Site Residue
Not specified

Disease Information

Related Disease
Not specified

References

URL
N/A (Not available)
PMID
Patent
N/A (Not available)

Computed Properties

Heavy Atom Count
14
Rotatable Bonds
5
logP
0.4272
Complexity
51.5816
TPSA (Ų)
58.92
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
1
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