2-(4-NITROPHENYL)ACETIC ACID

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
2-(4-NITROPHENYL)ACETIC ACID
Accession Number
DB07331
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-5398
Categories
Not Available
UNII
KLB4P626RE
CAS number
Not Available
Weight
Average: 181.1455
Monoisotopic: 181.037507717
Chemical Formula
C8H7NO4
InChI Key
YBADLXQNJCMBKR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
IUPAC Name
2-(4-nitrophenyl)acetic acid
SMILES
OC(=O)CC1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPenicillin G acylaseNot AvailableEscherichia coli
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
4661
PubChem Substance
99443802
ChemSpider
4500
ChEBI
40443
HET
AAN
PDB Entries
1ajn

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.791 mg/mLALOGPS
logP1.72ALOGPS
logP1.55ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.12 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.69 m3·mol-1ChemAxon
Polarizability16.27 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7003
Blood Brain Barrier+0.7824
Caco-2 permeable+0.5307
P-glycoprotein substrateNon-substrate0.8552
P-glycoprotein inhibitor INon-inhibitor0.9186
P-glycoprotein inhibitor IINon-inhibitor0.9777
Renal organic cation transporterNon-inhibitor0.9449
CYP450 2C9 substrateNon-substrate0.7764
CYP450 2D6 substrateNon-substrate0.8543
CYP450 3A4 substrateNon-substrate0.5995
CYP450 1A2 substrateInhibitor0.8456
CYP450 2C9 inhibitorNon-inhibitor0.9472
CYP450 2D6 inhibitorNon-inhibitor0.9486
CYP450 2C19 inhibitorNon-inhibitor0.9062
CYP450 3A4 inhibitorNon-inhibitor0.9735
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.968
Ames testAMES toxic0.9106
CarcinogenicityCarcinogens 0.5209
BiodegradationReady biodegradable0.5
Rat acute toxicity2.1608 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8675
hERG inhibition (predictor II)Non-inhibitor0.9581
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-003f-9800000000-e7da22e79a6f5fd24514
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrobenzenes
Alternative Parents
Nitroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Nitrobenzene / Nitroaromatic compound / C-nitro compound / Organic nitro compound / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Organic oxoazanium / Allyl-type 1,3-dipolar organic compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
C-nitro compound, monocarboxylic acid (CHEBI:40443)

Targets

Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Penicillin amidase activity
Specific Function
Not Available
Gene Name
pac
Uniprot ID
P06875
Uniprot Name
Penicillin G acylase
Molecular Weight
94642.025 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on September 02, 2019 18:34