NAV

4,5-Dimethyl-1,2-phenylenediamine

Identification

Generic Name
4,5-Dimethyl-1,2-phenylenediamine
DrugBank Accession Number
DB03180
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 136.1943
Monoisotopic: 136.100048394
Chemical Formula
C8H12N2
Synonyms
  • 4,5-Dimethyl-o-phenylenediamine
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Xylenes
Direct Parent
o-Xylenes
Alternative Parents
Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / O-xylene / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
a small molecule (CPD-11237)
Affected organisms
Not Available

Chemical Identifiers

UNII
1OJ9D3R6NH
CAS number
3171-45-7
InChI Key
XSZYBMMYQCYIPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
IUPAC Name
4,5-dimethylbenzene-1,2-diamine
SMILES
CC1=CC(N)=C(N)C=C1C

References

General References
Not Available
PubChem Compound
76635
PubChem Substance
46505286
ChemSpider
69099
ZINC
ZINC000000153351
PDBe Ligand
150
PDB Entries
1l4f

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility13.1 mg/mLALOGPS
logP0.88ALOGPS
logP1.34Chemaxon
logS-1ALOGPS
pKa (Strongest Basic)5.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area52.04 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.54 m3·mol-1Chemaxon
Polarizability15.79 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8734
Blood Brain Barrier+0.8259
Caco-2 permeable+0.7484
P-glycoprotein substrateNon-substrate0.6601
P-glycoprotein inhibitor INon-inhibitor0.9519
P-glycoprotein inhibitor IINon-inhibitor0.995
Renal organic cation transporterNon-inhibitor0.9153
CYP450 2C9 substrateNon-substrate0.8725
CYP450 2D6 substrateNon-substrate0.8557
CYP450 3A4 substrateNon-substrate0.784
CYP450 1A2 substrateNon-inhibitor0.6646
CYP450 2C9 inhibitorNon-inhibitor0.8402
CYP450 2D6 inhibitorNon-inhibitor0.9679
CYP450 2C19 inhibitorNon-inhibitor0.8681
CYP450 3A4 inhibitorNon-inhibitor0.9229
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6402
Ames testAMES toxic0.9196
CarcinogenicityCarcinogens 0.5564
BiodegradationNot ready biodegradable0.98
Rat acute toxicity2.6347 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9731
hERG inhibition (predictor II)Non-inhibitor0.9198
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-MSsplash10-000i-1900000000-512321926f73d60a5e8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-1900000000-4daaf8d3dda0466da92e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-5900000000-18787c2ec7f72da0f04e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2b7ae405fbbdb08ca17b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1900000000-c7e44a9d450f7059c05f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fbc-9400000000-a8cd869a90ff41104b55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-9400000000-970192cdba34c1cf0c1b
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]-130.3726663
predicted
DarkChem Lite v0.1.0
[M-H]-130.3138663
predicted
DarkChem Lite v0.1.0
[M-H]-129.49959
predicted
DeepCCS 1.0 (2019)
[M+H]+131.2770663
predicted
DarkChem Lite v0.1.0
[M+H]+131.0588663
predicted
DarkChem Lite v0.1.0
[M+H]+132.82512
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.3788663
predicted
DarkChem Lite v0.1.0
[M+Na]+130.4559663
predicted
DarkChem Lite v0.1.0
[M+Na]+141.97667
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