NAV

1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

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
3D
Similar Structures
Weight
Average: 341.275
Monoisotopic: 340.11091875
Chemical Formula
C17H22Cl2N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas 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
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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

General References
Not Available
PubChem Compound
5289140
PubChem Substance
46509063
ChemSpider
4451163
PDBe Ligand
PFZ
PDB Entries
1pha / 1phb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00472 mg/mLALOGPS
logP4.99ALOGPS
logP4.96Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.41Chemaxon
pKa (Strongest Basic)6.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.05 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity91.66 m3·mol-1Chemaxon
Polarizability35.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.99
Blood Brain Barrier+0.8369
Caco-2 permeable+0.5511
P-glycoprotein substrateSubstrate0.7265
P-glycoprotein inhibitor INon-inhibitor0.8214
P-glycoprotein inhibitor IIInhibitor0.6923
Renal organic cation transporterNon-inhibitor0.6556
CYP450 2C9 substrateNon-substrate0.7971
CYP450 2D6 substrateNon-substrate0.8063
CYP450 3A4 substrateNon-substrate0.522
CYP450 1A2 substrateNon-inhibitor0.661
CYP450 2C9 inhibitorNon-inhibitor0.648
CYP450 2D6 inhibitorNon-inhibitor0.5545
CYP450 2C19 inhibitorInhibitor0.5209
CYP450 3A4 inhibitorInhibitor0.7658
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8137
Ames testNon AMES toxic0.8107
CarcinogenicityNon-carcinogens0.8626
BiodegradationNot ready biodegradable0.9929
Rat acute toxicity2.4885 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6717
hERG inhibition (predictor II)Inhibitor0.6493
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-MSsplash10-0a4i-3190000000-76f25f78649c0ec87a25
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-14e9ac7b2f5993d5b7a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-cbb8525a11b0683d18a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9164000000-4d24e7e183f769812f32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-6039000000-f4ee5a7de893c815653b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9020000000-100cbcace832b2c8636d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9101000000-cbf9aa97745c7d4f85b0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.39088
predicted
DeepCCS 1.0 (2019)
[M+H]+174.74887
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.84203
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Camphor 5-monooxygenase
Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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