Salicylhydroxamic Acid

Identification

Name
Salicylhydroxamic Acid
Accession Number
DB03819  (EXPT02900)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
8Q07182D0T
CAS number
89-73-6
Weight
Average: 153.1354
Monoisotopic: 153.042593095
Chemical Formula
C7H7NO3
InChI Key
HBROZNQEVUILML-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
IUPAC Name
N,2-dihydroxybenzamide
SMILES
ONC(=O)C1=CC=CC=C1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11343
PubChem Compound
66644
PubChem Substance
46507261
ChemSpider
60011
BindingDB
50015089
ChEBI
45615
ChEMBL
CHEMBL309339
Therapeutic Targets Database
DNC001266
HET
SHA
PDB Entries
1ck6 / 1v0h / 2qpk / 3fnl / 3gcj / 3vll

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)168 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility8.03 mg/mLALOGPS
logP0.21ALOGPS
logP1.17ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.88 m3·mol-1ChemAxon
Polarizability14.17 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.8822
Caco-2 permeable-0.5208
P-glycoprotein substrateNon-substrate0.8589
P-glycoprotein inhibitor INon-inhibitor0.9334
P-glycoprotein inhibitor IINon-inhibitor0.9898
Renal organic cation transporterNon-inhibitor0.9412
CYP450 2C9 substrateNon-substrate0.8185
CYP450 2D6 substrateNon-substrate0.7869
CYP450 3A4 substrateNon-substrate0.6227
CYP450 1A2 substrateNon-inhibitor0.7641
CYP450 2C9 inhibitorNon-inhibitor0.9232
CYP450 2D6 inhibitorNon-inhibitor0.7257
CYP450 2C19 inhibitorNon-inhibitor0.9045
CYP450 3A4 inhibitorNon-inhibitor0.8834
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8806
Ames testAMES toxic0.9107
CarcinogenicityNon-carcinogens0.7763
BiodegradationNot ready biodegradable0.6014
Rat acute toxicity1.5175 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9866
hERG inhibition (predictor II)Non-inhibitor0.9257
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Hydroxamic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Salicylamide / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Vinylogous acid / Hydroxamic acid / Carboxylic acid derivative / Organic nitrogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, hydroxamic acid (CHEBI:45615)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:45