NAV

2-Nitro-4-cresol

Identification

Generic Name
2-Nitro-4-cresol
DrugBank Accession Number
DB04110
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 153.1354
Monoisotopic: 153.042593095
Chemical Formula
C7H7NO3
Synonyms
  • 2-Nitro-4-methylphenol
  • 2-Nitro-P-cresol
  • o-Nitro-p-cresol
External IDs
  • NSC-5387
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
Not Available
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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Nitrophenols
Direct Parent
Nitrophenols
Alternative Parents
Nitrotoluenes / Nitrobenzenes / Para cresols / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene / Nitrophenol / Nitrotoluene
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P92KPK2NL3
CAS number
119-33-5
InChI Key
SYDNSSSQVSOXTN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
IUPAC Name
4-methyl-2-nitrophenol
SMILES
CC1=CC=C(O)C(=C1)[N+]([O-])=O

References

General References
Not Available
Human Metabolome Database
HMDB0059811
PubChem Compound
8391
PubChem Substance
46504683
ChemSpider
8086
ChEMBL
CHEMBL1234658
ZINC
ZINC000020230664
PDBe Ligand
NCR
PDB Entries
1ahv

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 Solubility2.26 mg/mLALOGPS
logP2.29ALOGPS
logP2.12Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.17Chemaxon
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.37 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity39.4 m3·mol-1Chemaxon
Polarizability14.26 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9947
Blood Brain Barrier+0.6044
Caco-2 permeable+0.5579
P-glycoprotein substrateNon-substrate0.8253
P-glycoprotein inhibitor INon-inhibitor0.7928
P-glycoprotein inhibitor IINon-inhibitor0.9791
Renal organic cation transporterNon-inhibitor0.9126
CYP450 2C9 substrateNon-substrate0.6633
CYP450 2D6 substrateNon-substrate0.8339
CYP450 3A4 substrateNon-substrate0.5084
CYP450 1A2 substrateInhibitor0.6187
CYP450 2C9 inhibitorInhibitor0.6334
CYP450 2D6 inhibitorNon-inhibitor0.9336
CYP450 2C19 inhibitorNon-inhibitor0.6881
CYP450 3A4 inhibitorNon-inhibitor0.9257
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5849
Ames testNon AMES toxic0.924
CarcinogenicityNon-carcinogens0.5787
BiodegradationNot ready biodegradable0.8599
Rat acute toxicity2.4623 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6193
hERG inhibition (predictor II)Non-inhibitor0.9295
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-MSsplash10-0udi-7900000000-32f10e7861b97b23cdb0
MS/MS Spectrum - APCI-ITFT , negativeLC-MS/MSsplash10-0079-0900000000-6226789cb9fb59b48389
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]-133.0703263
predicted
DarkChem Lite v0.1.0
[M-H]-132.9936263
predicted
DarkChem Lite v0.1.0
[M-H]-128.8208
predicted
DeepCCS 1.0 (2019)
[M+H]+133.3846263
predicted
DarkChem Lite v0.1.0
[M+H]+133.3231263
predicted
DarkChem Lite v0.1.0
[M+H]+132.00987
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.0611263
predicted
DarkChem Lite v0.1.0
[M+Na]+133.0204263
predicted
DarkChem Lite v0.1.0
[M+Na]+140.64243
predicted
DeepCCS 1.0 (2019)

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