NAV

5-PENTYL-2-PHENOXYPHENOL

Identification

Generic Name
5-PENTYL-2-PHENOXYPHENOL
DrugBank Accession Number
DB07178
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 256.3395
Monoisotopic: 256.146329884
Chemical Formula
C17H20O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEnoyl-[acyl-carrier-protein] reductase [NADH]Not AvailableMycobacterium 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
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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
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
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0109 mg/mLALOGPS
logP5.59ALOGPS
logP5.46Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.53Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity77.72 m3·mol-1Chemaxon
Polarizability29.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9948
Blood Brain Barrier+0.9464
Caco-2 permeable+0.8256
P-glycoprotein substrateSubstrate0.5999
P-glycoprotein inhibitor INon-inhibitor0.5721
P-glycoprotein inhibitor IIInhibitor0.5671
Renal organic cation transporterNon-inhibitor0.7619
CYP450 2C9 substrateNon-substrate0.6682
CYP450 2D6 substrateNon-substrate0.8032
CYP450 3A4 substrateSubstrate0.5374
CYP450 1A2 substrateInhibitor0.8151
CYP450 2C9 inhibitorInhibitor0.6009
CYP450 2D6 inhibitorNon-inhibitor0.7172
CYP450 2C19 inhibitorInhibitor0.8027
CYP450 3A4 inhibitorNon-inhibitor0.8012
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7947
Ames testNon AMES toxic0.9205
CarcinogenicityNon-carcinogens0.82
BiodegradationNot ready biodegradable0.8593
Rat acute toxicity1.9572 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8215
hERG inhibition (predictor II)Inhibitor0.7055
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004m-9470000000-dce6748b9ac0b7887181
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0290000000-26ac3168a4711f30438f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-13579e860c1c7e187466
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r2-1960000000-38b4b12d25ab9c2cde21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1290000000-0dea6e2a4648c5ad04ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9420000000-604469f032fcf26dcb3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05di-3920000000-7e52e3a192eb53bf5174
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-166.52704
predicted
DeepCCS 1.0 (2019)
[M+H]+168.88503
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.9782
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Enoyl-[acyl-carrier-protein] reductase [NADH]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
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
  1. 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 21:19 / Updated at June 12, 2020 16:52