5-PENTYL-2-PHENOXYPHENOL
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 5-PENTYL-2-PHENOXYPHENOL
- DrugBank Accession Number
- DB07178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.3395
Monoisotopic: 256.146329884 - Chemical Formula
- C17H20O2
- 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 AEnoyl-[acyl-carrier-protein] reductase [NADH] inhibitorMycobacterium tuberculosis - 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Phenoxy compounds / Phenol ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Diaryl ether / Diphenylether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJLYTHOKCYLPMA-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
- IUPAC Name
- 5-pentyl-2-phenoxyphenol
- SMILES
- CCCCCC1=CC(O)=C(OC2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5274976
- PubChem Substance
- 99443649
- ChemSpider
- 4439178
- BindingDB
- 16296
- ChEMBL
- CHEMBL1224745
- ZINC
- ZINC000014961108
- PDBe Ligand
- 5PP
- PDB Entries
- 2b36 / 4bng
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 0.0109 mg/mL ALOGPS logP 5.59 ALOGPS logP 5.46 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 8.53 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.46 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 77.72 m3·mol-1 Chemaxon Polarizability 29.82 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9948 Blood Brain Barrier + 0.9464 Caco-2 permeable + 0.8256 P-glycoprotein substrate Substrate 0.5999 P-glycoprotein inhibitor I Non-inhibitor 0.5721 P-glycoprotein inhibitor II Inhibitor 0.5671 Renal organic cation transporter Non-inhibitor 0.7619 CYP450 2C9 substrate Non-substrate 0.6682 CYP450 2D6 substrate Non-substrate 0.8032 CYP450 3A4 substrate Substrate 0.5374 CYP450 1A2 substrate Inhibitor 0.8151 CYP450 2C9 inhibitor Inhibitor 0.6009 CYP450 2D6 inhibitor Non-inhibitor 0.7172 CYP450 2C19 inhibitor Inhibitor 0.8027 CYP450 3A4 inhibitor Non-inhibitor 0.8012 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7947 Ames test Non AMES toxic 0.9205 Carcinogenicity Non-carcinogens 0.82 Biodegradation Not ready biodegradable 0.8593 Rat acute toxicity 1.9572 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8215 hERG inhibition (predictor II) Inhibitor 0.7055
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004m-9470000000-dce6748b9ac0b7887181 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0290000000-26ac3168a4711f30438f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-13579e860c1c7e187466 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06r2-1960000000-38b4b12d25ab9c2cde21 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1290000000-0dea6e2a4648c5ad04ed Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9420000000-604469f032fcf26dcb3a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05di-3920000000-7e52e3a192eb53bf5174 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]- 166.52704 predictedDeepCCS 1.0 (2019) [M+H]+ 168.88503 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.9782 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.
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, which is involved in the biosynthesis of mycolic acids, a major component of mycobacterial cell walls (PubMed:25227413). Catalyzes the NADH-dependent reduction of the double bond of 2-trans-enoyl-[acyl-carrier protein], an essential step in the fatty acid elongation cycle of the FAS-II pathway (PubMed:7599116). Shows preference for long-chain fatty acyl thioester substrates (>C16), and can also use 2-trans-enoyl-CoAs as alternative substrates (PubMed:7599116). The mycobacterial FAS-II system utilizes the products of the FAS-I system as primers to extend fatty acyl chain lengths up to C56, forming the meromycolate chain that serves as the precursor for final mycolic acids (PubMed:25227413).
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- inhA
- Uniprot ID
- P9WGR1
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- Molecular Weight
- 28527.55 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:19 / Updated at August 26, 2024 19:22