Identification
- Generic Name
- 4-Nitro-Inden-1-One
- DrugBank Accession Number
- DB04479
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Nitro-Inden-1-One (DB04479)
- Weight
- Average: 175.1409
Monoisotopic: 175.026943031 - Chemical Formula
- C9H5NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 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 indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Indenes and isoindenes
- Sub Class
- Not Available
- Direct Parent
- Indenes and isoindenes
- Alternative Parents
- Nitroaromatic compounds / Aryl ketones / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homopolycyclic compound / Aryl ketone / C-nitro compound / Hydrocarbon derivative / Indene / Ketone / Nitroaromatic compound / Organic 1,3-dipolar compound / Organic nitro compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UUNZJPCKMDLQPO-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H
- IUPAC Name
- 4-nitro-1H-inden-1-one
- SMILES
- [O-][N+](=O)C1=CC=CC2=C1C=CC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1750
- PubChem Substance
- 46507370
- ChemSpider
- 1687
- ZINC
- ZINC000003871028
- PDBe Ligand
- NID
- PDB Entries
- 1doh
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 0.402 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.86 Chemaxon logS -2.6 ALOGPS pKa (Strongest Basic) -7.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 60.21 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 47.14 m3·mol-1 Chemaxon Polarizability 15.86 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9286 Caco-2 permeable + 0.521 P-glycoprotein substrate Non-substrate 0.8222 P-glycoprotein inhibitor I Non-inhibitor 0.7198 P-glycoprotein inhibitor II Non-inhibitor 0.9048 Renal organic cation transporter Non-inhibitor 0.887 CYP450 2C9 substrate Non-substrate 0.7701 CYP450 2D6 substrate Non-substrate 0.8313 CYP450 3A4 substrate Substrate 0.522 CYP450 1A2 substrate Inhibitor 0.8445 CYP450 2C9 inhibitor Non-inhibitor 0.8981 CYP450 2D6 inhibitor Non-inhibitor 0.8592 CYP450 2C19 inhibitor Non-inhibitor 0.7706 CYP450 3A4 inhibitor Non-inhibitor 0.6316 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7479 Ames test AMES toxic 0.9033 Carcinogenicity Non-carcinogens 0.6631 Biodegradation Not ready biodegradable 0.9027 Rat acute toxicity 2.0421 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7795 hERG inhibition (predictor II) Non-inhibitor 0.9407
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fb9-8900000000-4c124cd3e649479d1f86 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]- 129.64912 predictedDeepCCS 1.0 (2019) [M+H]+ 131.93451 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.44344 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52