Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04357"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pteroic acids and derivatives. These are compounds that are composed of a pterin with a 4-aminobenzoic acid (or derviative) at the 6 position on the pteridine ring.
Pteroic Acids and Derivatives
Organic Compounds
Heterocyclic Compounds
Pteridines and Derivatives
Pterins and Derivatives
Aminobenzoic Acid Derivatives
Benzoic Acids
Benzoyl Derivatives
Pyrazines
Pyrimidines and Pyrimidine Derivatives
Primary Aromatic Amines
Polyols
Polyamines
Enolates
Carboxylic Acids
Secondary Amines
aminobenzoate
benzoic acid
benzoic acid or derivative
benzoyl
benzene
primary aromatic amine
pyrazine
pyrimidine
polyol
secondary amine
enolate
polyamine
carboxylic acid derivative
carboxylic acid
primary amine
amine
organonitrogen compound
logP
-0.98
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
1.84e-01 g/l
ALOGPS
logP
0.78
ChemAxon
IUPAC Name
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
ChemAxon
Traditional IUPAC Name
pteric acid
ChemAxon
Molecular Weight
313.2914
ChemAxon
Monoisotopic Weight
313.104913312
ChemAxon
SMILES
NC1=NC(O)=C2N=C(CNC3=CC=C(C=C3)C(O)=O)C=NC2=[NH+]1
ChemAxon
Molecular Formula
C14H13N6O3
ChemAxon
InChI
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1
ChemAxon
InChIKey
InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
148.39
ChemAxon
Refractivity
82.96
ChemAxon
Polarizability
31.27
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
4.73
ChemAxon
pKa (strongest basic)
2.67
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
4472713
PubChem Substance
46508179
PDB
APT
"
|
| owl:sameAs | |
| rdfs:label |
"Pteric Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object