Salicylhydroxamic Acid

Identification

Generic Name
Salicylhydroxamic Acid
DrugBank Accession Number
DB03819
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 153.1354
Monoisotopic: 153.042593095
Chemical Formula
C7H7NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be increased when used in combination with Salicylhydroxamic Acid.
DicoumarolThe therapeutic efficacy of Dicoumarol can be increased when used in combination with Salicylhydroxamic Acid.
FluindioneThe therapeutic efficacy of Fluindione can be increased when used in combination with Salicylhydroxamic Acid.
PhenindioneThe therapeutic efficacy of Phenindione can be increased when used in combination with Salicylhydroxamic Acid.
PhenprocoumonThe therapeutic efficacy of Phenprocoumon can be increased when used in combination with Salicylhydroxamic Acid.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzoyl / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, hydroxamic acid (CHEBI:45615)
Affected organisms
Not Available

Chemical Identifiers

UNII
8Q07182D0T
CAS number
89-73-6
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

References

General References
Not Available
KEGG Compound
C11343
PubChem Compound
66644
PubChem Substance
46507261
ChemSpider
60011
BindingDB
50015089
ChEBI
45615
ChEMBL
CHEMBL309339
ZINC
ZINC000018169763
Therapeutic Targets Database
DNC001266
PDBe Ligand
SHA
PDB Entries
1ck6 / 1v0h / 2qpk / 3fnl / 3gcj / 3vll / 5rtr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)7.96Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
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-MSsplash10-00di-3900000000-698feafab5bad90e0259
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-2900000000-88701354aeff38cae29c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc3-1900000000-0f189161c9726ed71294
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-24efb75c98add968df3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-7900000000-c155c80ca6121f289e5d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-15e0b10c3c6d27556356
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-9200000000-68fcd14de398d1ae0a34
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.7340263
predicted
DarkChem Lite v0.1.0
[M-H]-130.5375263
predicted
DarkChem Lite v0.1.0
[M-H]-128.42252
predicted
DeepCCS 1.0 (2019)
[M+H]+131.6594263
predicted
DarkChem Lite v0.1.0
[M+H]+131.7514263
predicted
DarkChem Lite v0.1.0
[M+H]+130.87257
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.9200263
predicted
DarkChem Lite v0.1.0
[M+Na]+130.9791263
predicted
DarkChem Lite v0.1.0
[M+Na]+139.65448
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52