Molecular Details
DICL_CP_0309877
- (E)-3-(benzyloxy)prop-2-ene-1,2-diol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309877
PubChem CID
N/A (Not available)
Molecular Formula
C10H12O3 Molecular Weight
180.203 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
FGNAPXBSWMFMQU-CSKARUKUSA-N
InChI
InChI=1S/C10H12O3/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,8,11-12H,6-7H2/b10-8+
IUPAC Name
(E)-3-(benzyloxy)prop-2-ene-1,2-diol
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 25 0 0 0 0 0 0 0 0999 V2000
2.5998 1.5262 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 1.0180 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -0.478...
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
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
4
logP
1.5949
Complexity
49.0286
TPSA (Ų)
49.69
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
1