Carbazole
Star0
Identification
- Generic Name
- Carbazole
- DrugBank Accession Number
- DB07301
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.2066
Monoisotopic: 167.073499293 - Chemical Formula
- C12H9N
- Synonyms
- 9-Azafluorene
- 9H-Carbazole
- Dibenzopyrrole
- Diphenylenimide
- External IDs
- USAF EK-600
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 UFerredoxin CarAc Not Available Pseudomonas resinovorans UTerminal oxygenase component of carbazole Not Available Janthinobacterium sp. (strain J3) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Carbazoles
- Alternative Parents
- Indoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Heteroaromatic compound / Hydrocarbon derivative / Indole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- carbazole (CHEBI:27543) / a carbazole (CPD-12475)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0P2197HHHN
- CAS number
- 86-74-8
- InChI Key
- UJOBWOGCFQCDNV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
- IUPAC Name
- 9H-carbazole
- SMILES
- N1C2=CC=CC=C2C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- KEGG Compound
- C08060
- PubChem Compound
- 6854
- PubChem Substance
- 99443772
- ChemSpider
- 6593
- ChEBI
- 27543
- ChEMBL
- CHEMBL243580
- ZINC
- ZINC000100009863
- PDBe Ligand
- 9CA
- Wikipedia
- Carbazole
- PDB Entries
- 2de7 / 3vmg / 3vmi / 4nba / 4nbb / 4nbd / 4nbh / 6ll0
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 0.0669 mg/mL ALOGPS logP 3.69 ALOGPS logP 3.09 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 14.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.79 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 53.47 m3·mol-1 Chemaxon Polarizability 18.82 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9899 Caco-2 permeable - 0.5702 P-glycoprotein substrate Non-substrate 0.792 P-glycoprotein inhibitor I Non-inhibitor 0.9474 P-glycoprotein inhibitor II Non-inhibitor 0.8928 Renal organic cation transporter Non-inhibitor 0.7147 CYP450 2C9 substrate Non-substrate 0.8114 CYP450 2D6 substrate Non-substrate 0.8501 CYP450 3A4 substrate Non-substrate 0.751 CYP450 1A2 substrate Inhibitor 0.9232 CYP450 2C9 inhibitor Inhibitor 0.81 CYP450 2D6 inhibitor Inhibitor 0.8199 CYP450 2C19 inhibitor Inhibitor 0.9411 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7589 Ames test AMES toxic 0.8029 Carcinogenicity Non-carcinogens 0.9239 Biodegradation Not ready biodegradable 0.8267 Rat acute toxicity 1.8200 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9525 hERG inhibition (predictor II) Non-inhibitor 0.8551
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.7546336 predictedDarkChem Lite v0.1.0 [M-H]- 136.8657336 predictedDarkChem Lite v0.1.0 [M-H]- 136.7669336 predictedDarkChem Lite v0.1.0 [M-H]- 126.89452 predictedDeepCCS 1.0 (2019) [M+H]+ 129.964 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.2506 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. DetailsFerredoxin CarAc
- Kind
- Protein
- Organism
- Pseudomonas resinovorans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Part of the multicomponent carbazole 1,9a-dioxygenase (CARDO), that converts carbazole (CAR) into 2-aminobiphenyl-2,3-diol. Acts as a mediator in the electron transfer from CarAd to CarAa.
- Gene Name
- carAc
- Uniprot ID
- Q8GI16
- Uniprot Name
- Ferredoxin CarAc
- Molecular Weight
- 11366.87 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Janthinobacterium sp. (strain J3)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- carAa
- Uniprot ID
- Q84II6
- Uniprot Name
- Terminal oxygenase component of carbazole
- Molecular Weight
- 43785.435 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52