Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Para-Bromobenzyl Alcohol
- DrugBank Accession Number
- DB02822
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Para-Bromobenzyl Alcohol (DB02822)
- Weight
- Average: 187.034
Monoisotopic: 185.968027493 - Chemical Formula
- C7H7BrO
- 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
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Not Available
- Mechanism of action
Target Actions Organism UAlcohol dehydrogenase 1C Not Available Humans - 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 benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyl alcohols
- Direct Parent
- Benzyl alcohols
- Alternative Parents
- Bromobenzenes / Aryl bromides / Primary alcohols / Organobromides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzyl alcohol / Bromobenzene / Halobenzene / Hydrocarbon derivative / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 873-75-6
- InChI Key
- VEDDBHYQWFOITD-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
- IUPAC Name
- (4-bromophenyl)methanol
- SMILES
- OCC1=CC=C(Br)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 70119
- PubChem Substance
- 46507455
- ChemSpider
- 63307
- BindingDB
- 50150787
- ChEMBL
- CHEMBL184410
- ZINC
- ZINC000000404753
- PDBe Ligand
- BRB
- PDB Entries
- 1hld / 7jqa
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source water solubility 2200 mg/L (at 20 °C) BEILSTEIN - Predicted Properties
Property Value Source Water Solubility 3.01 mg/mL ALOGPS logP 2.01 ALOGPS logP 1.97 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 14.98 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40.5 m3·mol-1 Chemaxon Polarizability 15.35 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 + 0.9877 Blood Brain Barrier + 0.9823 Caco-2 permeable + 0.8133 P-glycoprotein substrate Non-substrate 0.8402 P-glycoprotein inhibitor I Non-inhibitor 0.9746 P-glycoprotein inhibitor II Non-inhibitor 0.9482 Renal organic cation transporter Non-inhibitor 0.8181 CYP450 2C9 substrate Non-substrate 0.8368 CYP450 2D6 substrate Non-substrate 0.8785 CYP450 3A4 substrate Non-substrate 0.8026 CYP450 1A2 substrate Inhibitor 0.7504 CYP450 2C9 inhibitor Non-inhibitor 0.6687 CYP450 2D6 inhibitor Non-inhibitor 0.9248 CYP450 2C19 inhibitor Inhibitor 0.6607 CYP450 3A4 inhibitor Non-inhibitor 0.9086 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7961 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.5685 Biodegradation Not ready biodegradable 0.6369 Rat acute toxicity 2.1427 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9093 hERG inhibition (predictor II) Non-inhibitor 0.9287
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.91995 predictedDeepCCS 1.0 (2019) [M+H]+ 128.65503 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.58827 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Alcohol dehydrogenase. Exhibits high activity for ethanol oxidation and plays a major role in ethanol catabolism
- Specific Function
- alcohol dehydrogenase (NAD+) activity
- Gene Name
- ADH1C
- Uniprot ID
- P00326
- Uniprot Name
- Alcohol dehydrogenase 1C
- Molecular Weight
- 39867.27 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52