Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03675"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Beta Hydroxy Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Hydroxy Acids and Derivatives
Beta Hydroxy Acids and Derivatives
Alpha Hydroxy Acids and Derivatives
Tertiary Alcohols
Secondary Alcohols
1,2-Diols
Carboxylic Acids
Enolates
Polyamines
Aldehydes
alpha-hydroxy acid
tertiary alcohol
1,2-diol
secondary alcohol
enolate
polyamine
carboxylic acid derivative
carboxylic acid
alcohol
aldehyde
logP
-0.44
ALOGPS
logS
0.52
ALOGPS
Water Solubility
4.86e+02 g/l
ALOGPS
logP
-0.3
ChemAxon
IUPAC Name
(2S,3S)-2,3-dihydroxy-3-methylpentanoic acid
ChemAxon
Traditional IUPAC Name
(2S,3S)-2,3-dihydroxy-3-methylpentanoic acid
ChemAxon
Molecular Weight
148.1571
ChemAxon
Monoisotopic Weight
148.073558872
ChemAxon
SMILES
CC[C@](C)(O)[C@H](O)C(O)=O
ChemAxon
Molecular Formula
C6H12O4
ChemAxon
InChI
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m1/s1
ChemAxon
InChIKey
InChIKey=PDGXJDXVGMHUIR-XINAWCOVSA-N
ChemAxon
Polar Surface Area (PSA)
77.76
ChemAxon
Refractivity
33.96
ChemAxon
Polarizability
14.43
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.93
ChemAxon
pKa (strongest basic)
-3.3
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936753
PubChem Substance
46507796
PDB
DMV
"
|
| rdfs:label |
"2,3-Dihydroxy-Valerianic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object