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Identification
Name(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
Accession NumberDB04472  (EXPT02812)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 208.1741
Monoisotopic: 208.059640142
Chemical FormulaC8H8N4O3
InChI KeyInChIKey=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][C@](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Organic nitro compound
  • Secondary alcohol
  • Organic nitrite
  • C-nitro compound
  • Azo imide
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrocarbon derivative
  • Organic salt
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
unknown
General Function:
Oxidoreductase activity
Specific Function:
Not Available
Gene Name:
hheC
Uniprot ID:
Q93D82
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 lymphocyte (Th1) death (PubMed:16286920). Also stimulates bactericidal activity in infected macrophages by causing macrophage activation and IL1B secretion which restricts intracellular bacterial growth (B...
Gene Name:
LGALS9
Uniprot ID:
O00182
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24