Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane
- DrugBank Accession Number
- DB02617
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane (DB02617)
- Weight
- Average: 341.275
Monoisotopic: 340.11091875 - Chemical Formula
- C17H22Cl2N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas putida - 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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Dichlorobenzenes
- Alternative Parents
- N-substituted imidazoles / Aryl chlorides / Tertiary alcohols / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- 1,3-dichlorobenzene / Alcohol / Aromatic alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WJBNLGBHMWNHRZ-KRWDZBQOSA-N
- InChI
- InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
- IUPAC Name
- (2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol
- SMILES
- CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl
References
Clinical Trials
- Clinical Trials
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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 0.00472 mg/mL ALOGPS logP 4.99 ALOGPS logP 4.96 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 13.41 Chemaxon pKa (Strongest Basic) 6.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.05 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 91.66 m3·mol-1 Chemaxon Polarizability 35.84 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.99 Blood Brain Barrier + 0.8369 Caco-2 permeable + 0.5511 P-glycoprotein substrate Substrate 0.7265 P-glycoprotein inhibitor I Non-inhibitor 0.8214 P-glycoprotein inhibitor II Inhibitor 0.6923 Renal organic cation transporter Non-inhibitor 0.6556 CYP450 2C9 substrate Non-substrate 0.7971 CYP450 2D6 substrate Non-substrate 0.8063 CYP450 3A4 substrate Non-substrate 0.522 CYP450 1A2 substrate Non-inhibitor 0.661 CYP450 2C9 inhibitor Non-inhibitor 0.648 CYP450 2D6 inhibitor Non-inhibitor 0.5545 CYP450 2C19 inhibitor Inhibitor 0.5209 CYP450 3A4 inhibitor Inhibitor 0.7658 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8137 Ames test Non AMES toxic 0.8107 Carcinogenicity Non-carcinogens 0.8626 Biodegradation Not ready biodegradable 0.9929 Rat acute toxicity 2.4885 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6717 hERG inhibition (predictor II) Inhibitor 0.6493
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-3190000000-76f25f78649c0ec87a25 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-14e9ac7b2f5993d5b7a0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-cbb8525a11b0683d18a3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-9164000000-4d24e7e183f769812f32 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-6039000000-f4ee5a7de893c815653b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9020000000-100cbcace832b2c8636d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-9101000000-cbf9aa97745c7d4f85b0 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]- 172.39088 predictedDeepCCS 1.0 (2019) [M+H]+ 174.74887 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.84203 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Involved in a camphor oxidation system.
- Specific Function
- camphor 5-monooxygenase activity
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 August 01, 2020 13:44