(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

Identification

Name
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
Accession Number
DB04472  (EXPT02812)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 208.1741
Monoisotopic: 208.059640142
Chemical Formula
C8H8N4O3
InChI Key
DHEGJYKMZJGYGW-QMMMGPOBSA-N
InChI
InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
IUPAC Name
(1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol
SMILES
[H][[email protected]](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHalohydrin dehalogenaseNot AvailableAgrobacterium tumefaciens
UGalectin-9Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11481186
PubChem Substance
46508026
ChemSpider
9656006
HET
RPN
PDB Entries
1px0 / 2zhm / 2zhn

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 Solubility2.7 mg/mLALOGPS
logP2.05ALOGPS
logP1.34ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.48 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.45 m3·mol-1ChemAxon
Polarizability18.73 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9686
Blood Brain Barrier+0.7853
Caco-2 permeable+0.5323
P-glycoprotein substrateNon-substrate0.7571
P-glycoprotein inhibitor INon-inhibitor0.8629
P-glycoprotein inhibitor IINon-inhibitor0.9443
Renal organic cation transporterNon-inhibitor0.8164
CYP450 2C9 substrateNon-substrate0.7552
CYP450 2D6 substrateNon-substrate0.8259
CYP450 3A4 substrateNon-substrate0.6055
CYP450 1A2 substrateInhibitor0.6421
CYP450 2C9 inhibitorNon-inhibitor0.7885
CYP450 2D6 inhibitorNon-inhibitor0.9202
CYP450 2C19 inhibitorNon-inhibitor0.76
CYP450 3A4 inhibitorNon-inhibitor0.955
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8102
Ames testAMES toxic0.8872
CarcinogenicityCarcinogens 0.5765
BiodegradationReady biodegradable0.7022
Rat acute toxicity2.4667 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.8991
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
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 / Secondary alcohols / Azo imides / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organic zwitterions / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Nitrobenzene / Nitroaromatic compound / Azo compound / Azo imide / C-nitro compound / Organic nitro compound / Secondary alcohol / Organic oxoazanium / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
hheC
Uniprot ID
Q93D82
Uniprot Name
Halohydrin dehalogenase
Molecular Weight
27951.525 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Binds galactosides (PubMed:18005988). Has high affinity for the Forssman pentasaccharide (PubMed:18005988). Ligand for HAVCR2/TIM3 (PubMed:16286920). Binding to HAVCR2 induces T-helper type 1 lymph...
Gene Name
LGALS9
Uniprot ID
O00182
Uniprot Name
Galectin-9
Molecular Weight
39517.98 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:28