N-Allylaniline
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-Allylaniline
- DrugBank Accession Number
- DB02870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 133.1903
Monoisotopic: 133.089149357 - Chemical Formula
- C9H11N
- Synonyms
- Not Available
- External IDs
- NSC-1967
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
Target Actions Organism UEndolysin Not Available Enterobacteria phage T4 - 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 phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Phenylalkylamines
- Alternative Parents
- Aniline and substituted anilines / Secondary alkylarylamines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organopnictogen compound / Phenylalkylamine / Secondary aliphatic/aromatic amine / Secondary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q7S639GWXG
- CAS number
- 589-09-3
- InChI Key
- LQFLWKPCQITJIH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
- IUPAC Name
- N-(prop-2-en-1-yl)aniline
- SMILES
- C=CCNC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 68525
- PubChem Substance
- 46508510
- ChemSpider
- 61800
- ChEMBL
- CHEMBL1234871
- ZINC
- ZINC000012363587
- PDBe Ligand
- NYL
- PDB Entries
- 1ovk
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 7.31 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.18 Chemaxon logS -1.3 ALOGPS pKa (Strongest Basic) 4.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.03 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.41 m3·mol-1 Chemaxon Polarizability 15.66 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.984 Blood Brain Barrier + 0.9746 Caco-2 permeable + 0.826 P-glycoprotein substrate Non-substrate 0.8277 P-glycoprotein inhibitor I Non-inhibitor 0.8862 P-glycoprotein inhibitor II Non-inhibitor 0.7679 Renal organic cation transporter Non-inhibitor 0.7181 CYP450 2C9 substrate Non-substrate 0.8319 CYP450 2D6 substrate Non-substrate 0.7378 CYP450 3A4 substrate Non-substrate 0.7659 CYP450 1A2 substrate Inhibitor 0.9161 CYP450 2C9 inhibitor Non-inhibitor 0.6415 CYP450 2D6 inhibitor Non-inhibitor 0.7332 CYP450 2C19 inhibitor Inhibitor 0.7537 CYP450 3A4 inhibitor Non-inhibitor 0.9107 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5385 Ames test Non AMES toxic 0.5482 Carcinogenicity Non-carcinogens 0.5074 Biodegradation Not ready biodegradable 0.907 Rat acute toxicity 2.3818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8309 hERG inhibition (predictor II) Non-inhibitor 0.936
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0536-9700000000-16660d255de39e73f927 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e2b342270d4782ae37b3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-f8d14cbf70daa0ae2718 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6020be8063e60ccd83d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-525e858faa3592c5b0af Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-beb9a41fee802cd7105b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-466ed40558076cbf7777 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]- 132.4529945 predictedDarkChem Lite v0.1.0 [M-H]- 125.148865 predictedDeepCCS 1.0 (2019) [M+H]+ 133.2491945 predictedDarkChem Lite v0.1.0 [M+H]+ 128.36589 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.8297945 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.35655 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52