NAV

3-(4-NITRO-PHENOXY)-PROPAN-1-OL

Identification

Generic Name
3-(4-NITRO-PHENOXY)-PROPAN-1-OL
DrugBank Accession Number
DB07722
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 197.1879
Monoisotopic: 197.068807845
Chemical Formula
C9H11NO4
Synonyms
Not Available
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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
UPol polyproteinNot AvailableSIV-mac
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 nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Nitrobenzenes
Direct Parent
Nitrophenyl ethers
Alternative Parents
Phenoxy compounds / Phenol ethers / Nitroaromatic compounds / Alkyl aryl ethers / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic zwitterions
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Substituents
Alcohol / Alkyl aryl ether / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / C-nitro compound / Ether / Hydrocarbon derivative / Nitroaromatic compound / Nitrophenyl ether / Organic 1,3-dipolar compound
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7A445P9WZN
CAS number
Not Available
InChI Key
XHRNQMMJGWBTBU-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
IUPAC Name
3-(4-nitrophenoxy)propan-1-ol
SMILES
OCCCOC1=CC=C(C=C1)[N+]([O-])=O

References

General References
Not Available
PubChem Compound
4474777
PubChem Substance
99444193
ChemSpider
3672988
PDBe Ligand
EPN
PDB Entries
2sam

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 Solubility1.93 mg/mLALOGPS
logP1.66ALOGPS
logP1.13Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)15.9Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.6 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity50 m3·mol-1Chemaxon
Polarizability19.51 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9288
Blood Brain Barrier+0.8884
Caco-2 permeable-0.5376
P-glycoprotein substrateNon-substrate0.7779
P-glycoprotein inhibitor IInhibitor0.5099
P-glycoprotein inhibitor IINon-inhibitor0.8484
Renal organic cation transporterNon-inhibitor0.8074
CYP450 2C9 substrateNon-substrate0.8097
CYP450 2D6 substrateNon-substrate0.7978
CYP450 3A4 substrateNon-substrate0.5378
CYP450 1A2 substrateInhibitor0.6481
CYP450 2C9 inhibitorNon-inhibitor0.6941
CYP450 2D6 inhibitorNon-inhibitor0.8137
CYP450 2C19 inhibitorNon-inhibitor0.7366
CYP450 3A4 inhibitorNon-inhibitor0.9052
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7966
Ames testAMES toxic0.737
CarcinogenicityNon-carcinogens0.7322
BiodegradationReady biodegradable0.5
Rat acute toxicity2.5779 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6305
hERG inhibition (predictor II)Non-inhibitor0.8179
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-MSsplash10-0fe0-3900000000-a05c07b3bf3119c367ac
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]-139.32045
predicted
DeepCCS 1.0 (2019)
[M+H]+142.79774
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.61282
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Pol polyprotein
Kind
Protein
Organism
SIV-mac
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
pol
Uniprot ID
Q88016
Uniprot Name
Pol polyprotein
Molecular Weight
120104.205 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. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52