NAV

3,4-Xylenol

Identification

Generic Name
3,4-Xylenol
DrugBank Accession Number
DB04052
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 122.1644
Monoisotopic: 122.073164942
Chemical Formula
C8H10O
Synonyms
  • 1-Hydroxy-3,4-dimethylbenzene
  • 1,3,4-Xylenol
  • 3,4-Dimethylphenol
  • 3,4-DMP
  • 4,5-Dimethylphenol
External IDs
  • FEMA NO. 3596
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Cresols
Direct Parent
Para cresols
Alternative Parents
o-Xylenes / Meta cresols / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / M-cresol / Monocyclic benzene moiety / O-xylene / Organic oxygen compound / Organooxygen compound / P-cresol / Xylene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols (CHEBI:39839) / a phenol (CPD-10888)
Affected organisms
Not Available

Chemical Identifiers

UNII
4L479F5JU6
CAS number
95-65-8
InChI Key
YCOXTKKNXUZSKD-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
IUPAC Name
3,4-dimethylphenol
SMILES
CC1=CC=C(O)C=C1C

References

Synthesis Reference

Jakob Oren, Michael Zviely, Joshua Hermolin, "Process for the preparation of 2,3-dimethylphenol and of 3,4-dimethylphenol." U.S. Patent US5118877, issued January, 1990.

US5118877
General References
Not Available
Human Metabolome Database
HMDB0032151
PubChem Compound
7249
PubChem Substance
46508199
ChemSpider
13839105
BindingDB
238309
ChEBI
39839
ChEMBL
CHEMBL192008
ZINC
ZINC000001576886
PDBe Ligand
2MP
Wikipedia
3,4-Xylenol
PDB Entries
1l5o / 5frz

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 Solubility5.45 mg/mLALOGPS
logP2.41ALOGPS
logP2.7Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.47Chemaxon
pKa (Strongest Basic)-5.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity38.12 m3·mol-1Chemaxon
Polarizability13.91 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.9426
Caco-2 permeable+0.9392
P-glycoprotein substrateNon-substrate0.7464
P-glycoprotein inhibitor INon-inhibitor0.9608
P-glycoprotein inhibitor IINon-inhibitor0.992
Renal organic cation transporterNon-inhibitor0.8893
CYP450 2C9 substrateNon-substrate0.7499
CYP450 2D6 substrateNon-substrate0.5542
CYP450 3A4 substrateNon-substrate0.6576
CYP450 1A2 substrateInhibitor0.7901
CYP450 2C9 inhibitorNon-inhibitor0.9344
CYP450 2D6 inhibitorNon-inhibitor0.9479
CYP450 2C19 inhibitorNon-inhibitor0.8491
CYP450 3A4 inhibitorNon-inhibitor0.9204
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7701
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.7622
BiodegradationNot ready biodegradable0.5738
Rat acute toxicity2.4090 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8691
hERG inhibition (predictor II)Non-inhibitor0.923
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-MSsplash10-00di-5900000000-32a69f225ef7c70dfce6
GC-MS Spectrum - EI-BGC-MSsplash10-0ab9-4900000000-fb3dd3acd7e4d6949270
GC-MS Spectrum - EI-BGC-MSsplash10-0avi-5900000000-effbac24fad4c27cf9b6
GC-MS Spectrum - EI-BGC-MSsplash10-05fr-5900000000-208c80e9751e0ba311c2
GC-MS Spectrum - EI-BGC-MSsplash10-05fr-7900000000-7e46063c7d13680bf6ac
Mass Spectrum (Electron Ionization)MSsplash10-05fr-4900000000-7a4e8e3b435984a892f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-d15dcbc85f6cdf122327
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-5900000000-3db778eec5763c0479de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-6900000000-730115e8472108489f77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9600000000-92ba0bfa86cb3fe728b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4l-9200000000-cc9d295308a6ef92e920
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-9000000000-0b3ab090a5c8c22e7f91
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-124.6005289
predicted
DarkChem Lite v0.1.0
[M-H]-124.5775289
predicted
DarkChem Lite v0.1.0
[M-H]-124.5141289
predicted
DarkChem Lite v0.1.0
[M-H]-124.2358289
predicted
DarkChem Lite v0.1.0
[M-H]-124.15071
predicted
DeepCCS 1.0 (2019)
[M+H]+125.2582289
predicted
DarkChem Lite v0.1.0
[M+H]+125.6729289
predicted
DarkChem Lite v0.1.0
[M+H]+125.3084289
predicted
DarkChem Lite v0.1.0
[M+H]+125.3826289
predicted
DarkChem Lite v0.1.0
[M+H]+127.17442
predicted
DeepCCS 1.0 (2019)
[M+Na]+124.6833289
predicted
DarkChem Lite v0.1.0
[M+Na]+124.6379289
predicted
DarkChem Lite v0.1.0
[M+Na]+124.7132289
predicted
DarkChem Lite v0.1.0
[M+Na]+124.7386289
predicted
DarkChem Lite v0.1.0
[M+Na]+136.06895
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Molecular Weight
36612.305 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52