NAV

2,5-Xylidine

Identification

Generic Name
2,5-Xylidine
DrugBank Accession Number
DB02163
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 121.1796
Monoisotopic: 121.089149357
Chemical Formula
C8H11N
Synonyms
Not Available
External IDs
  • NSC-7639
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Xylenes
Direct Parent
p-Xylenes
Alternative Parents
Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / P-xylene / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary arylamine, dimethylaniline (CHEBI:518305)
Affected organisms
Not Available

Chemical Identifiers

UNII
XWK0W8DA04
CAS number
95-78-3
InChI Key
VOWZNBNDMFLQGM-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
IUPAC Name
2,5-dimethylaniline
SMILES
CC1=CC=C(C)C(N)=C1

References

General References
Not Available
KEGG Compound
C18993
PubChem Compound
7259
PubChem Substance
46508418
ChemSpider
13869434
ChEBI
518305
ChEMBL
CHEMBL249120
ZINC
ZINC000003860836
PDBe Ligand
XYD
Wikipedia
2,5-Xylidine
PDB Entries
1kya / 1l4l

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
PropertyValueSource
melting point (°C)15.5 °CPhysProp
boiling point (°C)214 °CPhysProp
water solubility5600 mg/L (at 12 °C)CHEM INSPECT TEST INST (1992)
logP1.83DEBNATH,AK ET AL. (1992)
pKa4.53 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility5.07 mg/mLALOGPS
logP1.79ALOGPS
logP2.17Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)4.65Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.84 m3·mol-1Chemaxon
Polarizability14.46 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier+0.9612
Caco-2 permeable+0.8706
P-glycoprotein substrateNon-substrate0.8501
P-glycoprotein inhibitor INon-inhibitor0.9543
P-glycoprotein inhibitor IINon-inhibitor0.9868
Renal organic cation transporterNon-inhibitor0.8858
CYP450 2C9 substrateNon-substrate0.8302
CYP450 2D6 substrateNon-substrate0.8248
CYP450 3A4 substrateNon-substrate0.7306
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.8209
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.7757
CYP450 3A4 inhibitorNon-inhibitor0.9489
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6826
Ames testAMES toxic0.9707
CarcinogenicityNon-carcinogens0.5087
BiodegradationNot ready biodegradable0.7888
Rat acute toxicity2.1425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9635
hERG inhibition (predictor II)Non-inhibitor0.9172
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
GC-MS Spectrum - EI-BGC-MSsplash10-05i0-9600000000-5da2b91cd08d98c443ea
GC-MS Spectrum - EI-BGC-MSsplash10-00di-4900000000-9ae75762576c996923e6
GC-MS Spectrum - CI-BGC-MSsplash10-00di-0900000000-88f2f3520549f363a5b0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-1900000000-450de60d5a1d406bd0c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-db673a9a3379f05260a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9600000000-fa5ed3ec649b1e6cdbb3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-a4ef71b8e5dc75dbc3de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9200000000-bc64f283304dda1f6aa6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g4i-9400000000-ea8d2cff3747db6619ca
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]-125.1203203
predicted
DarkChem Lite v0.1.0
[M-H]-125.2125203
predicted
DarkChem Lite v0.1.0
[M-H]-125.27361
predicted
DeepCCS 1.0 (2019)
[M+H]+125.9522203
predicted
DarkChem Lite v0.1.0
[M+H]+125.8524203
predicted
DarkChem Lite v0.1.0
[M+H]+129.10341
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.3668203
predicted
DarkChem Lite v0.1.0
[M+Na]+125.2069203
predicted
DarkChem Lite v0.1.0
[M+Na]+138.16786
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