NAV

N-[(Aminooxy)Carbonyl]Aniline

Identification

Generic Name
N-[(Aminooxy)Carbonyl]Aniline
DrugBank Accession Number
DB04157
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 152.1506
Monoisotopic: 152.05857751
Chemical Formula
C7H8N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChitinase BNot AvailableSerratia marcescens
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
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YQHOHPOCZUAUKP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
IUPAC Name
amino N-phenylcarbamate
SMILES
NOC(=O)NC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
448926
PubChem Substance
46507217
ChemSpider
395582
PDBe Ligand
PHJ
PDB Entries
1ur9

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.6 mg/mLALOGPS
logP1.11ALOGPS
logP1.31Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.65Chemaxon
pKa (Strongest Basic)2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.35 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity42.13 m3·mol-1Chemaxon
Polarizability14.92 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9839
Blood Brain Barrier+0.9676
Caco-2 permeable+0.535
P-glycoprotein substrateNon-substrate0.8281
P-glycoprotein inhibitor INon-inhibitor0.9656
P-glycoprotein inhibitor IINon-inhibitor0.9909
Renal organic cation transporterNon-inhibitor0.9672
CYP450 2C9 substrateNon-substrate0.8886
CYP450 2D6 substrateNon-substrate0.8492
CYP450 3A4 substrateNon-substrate0.7326
CYP450 1A2 substrateNon-inhibitor0.5807
CYP450 2C9 inhibitorNon-inhibitor0.7717
CYP450 2D6 inhibitorNon-inhibitor0.9206
CYP450 2C19 inhibitorNon-inhibitor0.849
CYP450 3A4 inhibitorNon-inhibitor0.8675
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.839
Ames testAMES toxic0.8102
CarcinogenicityNon-carcinogens0.6127
BiodegradationNot ready biodegradable0.9708
Rat acute toxicity2.1425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9623
hERG inhibition (predictor II)Non-inhibitor0.9712
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-MSsplash10-000x-9300000000-884b33dabb2e597f098b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-5900000000-70d6ef0d4665086b5dbd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-8bede04de574b1ba61c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-bd715012d2bd31264d12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-6900000000-16627da1560e78fd6fac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9100000000-d595c8a3efc0c06bf611
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-5900000000-587f94d1d5dfa9c3fbe2
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]-135.1495933
predicted
DarkChem Lite v0.1.0
[M-H]-126.13478
predicted
DeepCCS 1.0 (2019)
[M+H]+135.3371933
predicted
DarkChem Lite v0.1.0
[M+H]+129.82191
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.2554933
predicted
DarkChem Lite v0.1.0
[M+Na]+138.98071
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chitinase B
Kind
Protein
Organism
Serratia marcescens
Pharmacological action
Unknown
General Function
Chitinase activity
Specific Function
Not Available
Gene Name
chiB
Uniprot ID
P11797
Uniprot Name
Chitinase B
Molecular Weight
55463.97 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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