2-Chloro-6-Methyl-Aniline
Star0
Identification
- Generic Name
- 2-Chloro-6-Methyl-Aniline
- DrugBank Accession Number
- DB03842
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 121.1796
Monoisotopic: 121.089149357 - Chemical Formula
- C8H11N
- 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
Target Actions Organism ULysozyme 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 monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Monoalkylamines
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 76F11RQ7TB
- CAS number
- Not Available
- InChI Key
- RFDXLWZZNPOBLL-MRVPVSSYSA-N
- InChI
- InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1
- IUPAC Name
- (1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine
- SMILES
- CC1=CC=CC(=C)[C@H]1N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753774
- PubChem Substance
- 46505915
- ChemSpider
- 26330122
- ZINC
- ZINC000012503961
- PDBe Ligand
- 2CM
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 10.7 mg/mL ALOGPS logP 1.37 ALOGPS logP 0.94 Chemaxon logS -1 ALOGPS pKa (Strongest Basic) 9.33 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 41.47 m3·mol-1 Chemaxon Polarizability 14.07 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 + 0.9851 Blood Brain Barrier + 0.8171 Caco-2 permeable + 0.7676 P-glycoprotein substrate Non-substrate 0.8262 P-glycoprotein inhibitor I Non-inhibitor 0.851 P-glycoprotein inhibitor II Non-inhibitor 0.9706 Renal organic cation transporter Non-inhibitor 0.8415 CYP450 2C9 substrate Non-substrate 0.8654 CYP450 2D6 substrate Non-substrate 0.8565 CYP450 3A4 substrate Non-substrate 0.7079 CYP450 1A2 substrate Non-inhibitor 0.5091 CYP450 2C9 inhibitor Non-inhibitor 0.8966 CYP450 2D6 inhibitor Non-inhibitor 0.7828 CYP450 2C19 inhibitor Non-inhibitor 0.8177 CYP450 3A4 inhibitor Non-inhibitor 0.8588 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6431 Ames test Non AMES toxic 0.6021 Carcinogenicity Non-carcinogens 0.5456 Biodegradation Not ready biodegradable 0.6479 Rat acute toxicity 2.3575 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9074 hERG inhibition (predictor II) Non-inhibitor 0.9623
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-9700000000-d241bc4ce46ed105c7a3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-b6e971f5f79d167c0625 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-d1b9c29baaac7761d462 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4900000000-95986019c040aa88ef70 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-069r-9300000000-90e8257ed3a6851f03e2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9300000000-ad7eaeba0eab366085b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016u-9100000000-1a07a0102f89047dcb26 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]- 129.84473 predictedDeepCCS 1.0 (2019) [M+H]+ 132.02675 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.7028 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. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific 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 releasin...
- 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