Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02847"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Tertiary Alcohols
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Tertiary Alcohols
Secondary Alcohols
1,2-Diols
1,2-Aminoalcohols
Polyamines
Monoalkylamines
1,2-aminoalcohol
secondary alcohol
1,2-diol
polyamine
primary amine
amine
primary aliphatic amine
organonitrogen compound
logP
-0.93
ALOGPS
logS
0.69
ALOGPS
Water Solubility
5.85e+02 g/l
ALOGPS
logP
-1.2
ChemAxon
IUPAC Name
(2S,3S)-1-amino-2-methylbutane-2,3-diol
ChemAxon
Traditional IUPAC Name
(2S,3S)-1-amino-2-methylbutane-2,3-diol
ChemAxon
Molecular Weight
119.1622
ChemAxon
Monoisotopic Weight
119.094628665
ChemAxon
SMILES
C[C@H](O)[C@@](C)(O)CN
ChemAxon
Molecular Formula
C5H13NO2
ChemAxon
InChI
InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1
ChemAxon
InChIKey
InChIKey=CNLUNMTZBAHKFI-WHFBIAKZSA-N
ChemAxon
Polar Surface Area (PSA)
66.48
ChemAxon
Refractivity
31.23
ChemAxon
Polarizability
12.91
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
13.61
ChemAxon
pKa (strongest basic)
9.27
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936508
PubChem Substance
46504694
PDB
TSI
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object