Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03914"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde"
|
| rdf:type | |
| drugbank:description |
"
experimental
logP
0.99
ALOGPS
logS
-3.4
ALOGPS
Water Solubility
1.21e-01 g/l
ALOGPS
logP
-0.59
ChemAxon
IUPAC Name
2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
ChemAxon
Traditional IUPAC Name
2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde
ChemAxon
Molecular Weight
325.3419
ChemAxon
Monoisotopic Weight
325.13006543
ChemAxon
SMILES
C[C@H](O)[C@@H](N)C1=N\C(=C/c2cnc3ccccc23)C(=O)N1CC=O
ChemAxon
Molecular Formula
C17H17N4O3
ChemAxon
InChI
InChI=1S/C17H17N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1
ChemAxon
InChIKey
InChIKey=LSZBNIBVISMGSN-ZWUDRCEUSA-N
ChemAxon
Polar Surface Area (PSA)
108.88
ChemAxon
Refractivity
88.56
ChemAxon
Polarizability
34.11
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
13.52
ChemAxon
pKa (strongest basic)
7.36
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936828
PubChem Substance
46508442
PDB
CRF
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object