(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
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Identification
- Generic Name
- (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol
- DrugBank Accession Number
- DB04472
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 208.1741
Monoisotopic: 208.059640142 - Chemical Formula
- C8H8N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGalectin-9 Not Available Humans UHalohydrin dehalogenase Not Available Agrobacterium tumefaciens - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic alcohol / Aromatic homomonocyclic compound / Azo compound / Azo imide / C-nitro compound / Hydrocarbon derivative / Nitroaromatic compound / Nitrobenzene show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@](O)(CN=[N+]=[N-])C1=CC=C(C=C1)[N+]([O-])=O
References
Clinical Trials
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
Property Value Source Water Solubility 2.7 mg/mL ALOGPS logP 2.05 ALOGPS logP 1.34 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 13.69 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 51.45 m3·mol-1 Chemaxon Polarizability 18.78 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9686 Blood Brain Barrier + 0.7853 Caco-2 permeable + 0.5323 P-glycoprotein substrate Non-substrate 0.7571 P-glycoprotein inhibitor I Non-inhibitor 0.8629 P-glycoprotein inhibitor II Non-inhibitor 0.9443 Renal organic cation transporter Non-inhibitor 0.8164 CYP450 2C9 substrate Non-substrate 0.7552 CYP450 2D6 substrate Non-substrate 0.8259 CYP450 3A4 substrate Non-substrate 0.6055 CYP450 1A2 substrate Inhibitor 0.6421 CYP450 2C9 inhibitor Non-inhibitor 0.7885 CYP450 2D6 inhibitor Non-inhibitor 0.9202 CYP450 2C19 inhibitor Non-inhibitor 0.76 CYP450 3A4 inhibitor Non-inhibitor 0.955 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8102 Ames test AMES toxic 0.8872 Carcinogenicity Carcinogens 0.5765 Biodegradation Ready biodegradable 0.7022 Rat acute toxicity 2.4667 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Non-inhibitor 0.8991
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kdi-9600000000-48d2b043e14a3ad1bcbf Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.81969 predictedDeepCCS 1.0 (2019) [M+H]+ 127.215744 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.48384 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGalectin-9
- Kind
- Protein
- Organism
- Humans
- 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
- 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]
2. DetailsHalohydrin dehalogenase
- 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
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52