3-(4-NITRO-PHENOXY)-PROPAN-1-OL
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Identification
- Generic Name
- 3-(4-NITRO-PHENOXY)-PROPAN-1-OL
- DrugBank Accession Number
- DB07722
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 197.1879
Monoisotopic: 197.068807845 - Chemical Formula
- C9H11NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPol polyprotein Not Available SIV-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
- 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 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 show 2 more
- 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
- External Links
- PDB Entries
- 2sam
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 1.93 mg/mL ALOGPS logP 1.66 ALOGPS logP 1.13 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 15.9 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.6 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 50 m3·mol-1 Chemaxon Polarizability 19.51 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 + 0.9288 Blood Brain Barrier + 0.8884 Caco-2 permeable - 0.5376 P-glycoprotein substrate Non-substrate 0.7779 P-glycoprotein inhibitor I Inhibitor 0.5099 P-glycoprotein inhibitor II Non-inhibitor 0.8484 Renal organic cation transporter Non-inhibitor 0.8074 CYP450 2C9 substrate Non-substrate 0.8097 CYP450 2D6 substrate Non-substrate 0.7978 CYP450 3A4 substrate Non-substrate 0.5378 CYP450 1A2 substrate Inhibitor 0.6481 CYP450 2C9 inhibitor Non-inhibitor 0.6941 CYP450 2D6 inhibitor Non-inhibitor 0.8137 CYP450 2C19 inhibitor Non-inhibitor 0.7366 CYP450 3A4 inhibitor Non-inhibitor 0.9052 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7966 Ames test AMES toxic 0.737 Carcinogenicity Non-carcinogens 0.7322 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.5779 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6305 hERG inhibition (predictor II) Non-inhibitor 0.8179
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fe0-3900000000-a05c07b3bf3119c367ac 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]- 139.32045 predictedDeepCCS 1.0 (2019) [M+H]+ 142.79774 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.61282 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPol 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
- 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