Benzhydroxamic Acid

Identification

Name
Benzhydroxamic Acid
Accession Number
DB01924  (EXPT00700)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
K8YW73872D
CAS number
495-18-1
Weight
Average: 137.136
Monoisotopic: 137.047678473
Chemical Formula
C7H7NO2
InChI Key
VDEUYMSGMPQMIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
IUPAC Name
N-hydroxybenzamide
SMILES
ONC(=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
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
PubChem Compound
10313
PubChem Substance
46505088
ChemSpider
9891
BindingDB
50015184
ChEMBL
CHEMBL16300
HET
BHO
PDB Entries
1gx2 / 1hsr / 2atj / 2boy / 3atj / 3gck / 3uxk / 4atj / 4fl7 / 5sxj

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)128 °CPhysProp
logP0.26HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility4.57 mg/mLALOGPS
logP0.17ALOGPS
logP0.82ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.9 m3·mol-1ChemAxon
Polarizability13.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.99
Blood Brain Barrier+0.99
Caco-2 permeable+0.5735
P-glycoprotein substrateNon-substrate0.8761
P-glycoprotein inhibitor INon-inhibitor0.9638
P-glycoprotein inhibitor IINon-inhibitor0.986
Renal organic cation transporterNon-inhibitor0.9319
CYP450 2C9 substrateNon-substrate0.8499
CYP450 2D6 substrateNon-substrate0.8454
CYP450 3A4 substrateNon-substrate0.689
CYP450 1A2 substrateNon-inhibitor0.861
CYP450 2C9 inhibitorNon-inhibitor0.931
CYP450 2D6 inhibitorNon-inhibitor0.8879
CYP450 2C19 inhibitorNon-inhibitor0.8946
CYP450 3A4 inhibitorNon-inhibitor0.9661
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9485
Ames testAMES toxic0.9107
CarcinogenicityNon-carcinogens0.5894
BiodegradationNot ready biodegradable0.6573
Rat acute toxicity1.8569 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.9601
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 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 benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids and derivatives
Alternative Parents
Benzoyl derivatives / Hydroxamic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzoic acid or derivatives / Benzoyl / Hydroxamic acid / Carboxylic acid derivative / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:50