Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04806"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
O-glycosyl Compounds
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Hexoses
Indoles
Alkyl Aryl Ethers
Chlorobenzenes
Bromobenzenes
Substituted Pyrroles
Aryl Chlorides
Aryl Bromides
Oxanes
Secondary Alcohols
1,2-Diols
Primary Alcohols
Polyamines
Acetals
Organochlorides
Organobromides
indole
indole or derivative
chlorobenzene
alkyl aryl ether
bromobenzene
monosaccharide
substituted pyrrole
benzene
oxane
aryl halide
aryl chloride
aryl bromide
pyrrole
polyol
secondary alcohol
1,2-diol
acetal
ether
primary alcohol
polyamine
organohalogen
organochloride
organobromide
alcohol
organonitrogen compound
logP
1.18
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
1.72e+00 g/l
ALOGPS
logP
0.87
ChemAxon
IUPAC Name
(2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
ChemAxon
Traditional IUPAC Name
(2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
ChemAxon
Molecular Weight
408.629
ChemAxon
Monoisotopic Weight
406.977127571
ChemAxon
SMILES
OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O
ChemAxon
Molecular Formula
C14H15BrClNO6
ChemAxon
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
ChemAxon
InChIKey
InChIKey=OPIFSICVWOWJMJ-HAAGFXOZSA-N
ChemAxon
Polar Surface Area (PSA)
115.17
ChemAxon
Refractivity
83.7
ChemAxon
Polarizability
33.94
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
12.2
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289587
PubChem Substance
46506917
PDB
XMM
"
|
| rdfs:label |
"(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object