N-[(Aminooxy)Carbonyl]Aniline
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Identification
- Generic Name
- N-[(Aminooxy)Carbonyl]Aniline
- DrugBank Accession Number
- DB04157
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 152.1506
Monoisotopic: 152.05857751 - Chemical Formula
- C7H8N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChitinase B Not Available Serratia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1ur9
Clinical Trials
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
Property Value Source Water Solubility 5.6 mg/mL ALOGPS logP 1.11 ALOGPS logP 1.31 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 12.65 Chemaxon pKa (Strongest Basic) 2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.35 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.13 m3·mol-1 Chemaxon Polarizability 14.92 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9839 Blood Brain Barrier + 0.9676 Caco-2 permeable + 0.535 P-glycoprotein substrate Non-substrate 0.8281 P-glycoprotein inhibitor I Non-inhibitor 0.9656 P-glycoprotein inhibitor II Non-inhibitor 0.9909 Renal organic cation transporter Non-inhibitor 0.9672 CYP450 2C9 substrate Non-substrate 0.8886 CYP450 2D6 substrate Non-substrate 0.8492 CYP450 3A4 substrate Non-substrate 0.7326 CYP450 1A2 substrate Non-inhibitor 0.5807 CYP450 2C9 inhibitor Non-inhibitor 0.7717 CYP450 2D6 inhibitor Non-inhibitor 0.9206 CYP450 2C19 inhibitor Non-inhibitor 0.849 CYP450 3A4 inhibitor Non-inhibitor 0.8675 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.839 Ames test AMES toxic 0.8102 Carcinogenicity Non-carcinogens 0.6127 Biodegradation Not ready biodegradable 0.9708 Rat acute toxicity 2.1425 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9623 hERG inhibition (predictor II) Non-inhibitor 0.9712
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000x-9300000000-884b33dabb2e597f098b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-5900000000-70d6ef0d4665086b5dbd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-8bede04de574b1ba61c0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-bd715012d2bd31264d12 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-6900000000-16627da1560e78fd6fac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-9100000000-d595c8a3efc0c06bf611 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-5900000000-587f94d1d5dfa9c3fbe2 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.1495933 predictedDarkChem Lite v0.1.0 [M-H]- 126.13478 predictedDeepCCS 1.0 (2019) [M+H]+ 135.3371933 predictedDarkChem Lite v0.1.0 [M+H]+ 129.82191 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.2554933 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.98071 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChitinase 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52