NAV

2-Amino-4-methylphenol

Identification

Generic Name
2-Amino-4-methylphenol
DrugBank Accession Number
DB04533
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 123.1525
Monoisotopic: 123.068413915
Chemical Formula
C7H9NO
Synonyms
  • 2-Amino-p-cresol
  • 2-Hydroxy-5-methylaniline
  • 3-Amino-4-hydroxytoluene
  • 4-Methyl-2-aminophenol
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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-Aminophenols / Aniline and substituted anilines / Aminotoluenes / 1-hydroxy-2-unsubstituted benzenoids / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Amine / Aminophenol / Aminotoluene / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / O-aminophenol / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
a small molecule (CPD-7366)
Affected organisms
Not Available

Chemical Identifiers

UNII
9ZV2574SER
CAS number
95-84-1
InChI Key
ZMXYNJXDULEQCK-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
IUPAC Name
2-amino-4-methylphenol
SMILES
CC1=CC=C(O)C(N)=C1

References

General References
Not Available
PubChem Compound
7264
PubChem Substance
46506218
ChemSpider
6994
ChEMBL
CHEMBL224282
ZINC
ZINC000000388269
PDBe Ligand
2AC
PDB Entries
1l4m

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 Solubility38.4 mg/mLALOGPS
logP0.77ALOGPS
logP1.35Chemaxon
logS-0.51ALOGPS
pKa (Strongest Acidic)10.69Chemaxon
pKa (Strongest Basic)4.74Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.78 m3·mol-1Chemaxon
Polarizability13.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9706
Blood Brain Barrier-0.6672
Caco-2 permeable+0.6793
P-glycoprotein substrateNon-substrate0.7281
P-glycoprotein inhibitor INon-inhibitor0.9838
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9313
CYP450 2C9 substrateNon-substrate0.7616
CYP450 2D6 substrateNon-substrate0.6633
CYP450 3A4 substrateNon-substrate0.7233
CYP450 1A2 substrateNon-inhibitor0.6713
CYP450 2C9 inhibitorNon-inhibitor0.7593
CYP450 2D6 inhibitorNon-inhibitor0.968
CYP450 2C19 inhibitorNon-inhibitor0.7901
CYP450 3A4 inhibitorNon-inhibitor0.9171
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6767
Ames testAMES toxic0.9107
CarcinogenicityNon-carcinogens0.7861
BiodegradationNot ready biodegradable0.8605
Rat acute toxicity2.0645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8854
hERG inhibition (predictor II)Non-inhibitor0.9052
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-MSsplash10-00di-9700000000-f27c2cd160e872ac856d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-2900000000-93089ad47015f6d88a3f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-b19325472fcf662f587c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-9b6286584506a775f454
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-8900000000-a537678a52aaa18b6388
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-9000000000-fe292eed4dcb1c955914
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-9000000000-89891d6e6ad4cc6025ce
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]-123.6809092
predicted
DarkChem Lite v0.1.0
[M-H]-122.597626
predicted
DeepCCS 1.0 (2019)
[M+H]+124.5446092
predicted
DarkChem Lite v0.1.0
[M+H]+126.427734
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.7692092
predicted
DarkChem Lite v0.1.0
[M+Na]+135.498
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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