HX-1171

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
HX-1171
DrugBank Accession Number
DB12162
Background

Hx 1171 is under investigation in clinical trial NCT01548391 (A Phase I Clinical Study Study of the Safety, Tolerability, and Pharmacokinetics of HX-1171 in Healthy Male Subjects).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 236.355
Monoisotopic: 236.177630013
Chemical Formula
C15H24O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
4-alkoxyphenols
Direct Parent
4-alkoxyphenols
Alternative Parents
Phenoxy compounds / Phenol ethers / Ortho cresols / Meta cresols / Alkyl aryl ethers / Hydrocarbon derivatives
Substituents
4-alkoxyphenol / Alkyl aryl ether / Aromatic homomonocyclic compound / Ether / Hydrocarbon derivative / M-cresol / Monocyclic benzene moiety / O-cresol / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
70BK60I8RP
CAS number
148081-72-5
InChI Key
ATMNQRRJNBCQJO-UHFFFAOYSA-N
InChI
InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3
IUPAC Name
4-(hexyloxy)-2,3,6-trimethylphenol
SMILES
CCCCCCOC1=CC(C)=C(O)C(C)=C1C

References

General References
Not Available
PubChem Compound
119193
PubChem Substance
347828454
ChemSpider
106481
ChEMBL
CHEMBL3182532
ZINC
ZINC000001538784

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Unknown StatusSupportive CareHealthy Volunteers (HV)1
Not AvailableTemporarily Not AvailableNot AvailableHealthy Volunteers (HV)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0445 mg/mLALOGPS
logP4.6ALOGPS
logP5.27Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.75Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity72.7 m3·mol-1Chemaxon
Polarizability29.37 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-9540000000-1b383765581c6fb6e36e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014u-2900000000-6e4606920745206dd59b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-343e9ee757bda172423d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uej-1920000000-3ca9be4e43d4357041fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-71251785ab167326841e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7k-0900000000-c25eb077196d9f87b8fa
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]-165.470302
predicted
DarkChem Lite v0.1.0
[M-H]-167.6667485
predicted
DarkChem Lite v0.1.0
[M-H]-164.24585
predicted
DeepCCS 1.0 (2019)
[M+H]+169.1726756
predicted
DarkChem Lite v0.1.0
[M+H]+168.1850485
predicted
DarkChem Lite v0.1.0
[M+H]+166.60385
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.942621
predicted
DarkChem Lite v0.1.0
[M+Na]+167.7870485
predicted
DarkChem Lite v0.1.0
[M+Na]+174.45193
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:30 / Updated at June 12, 2020 16:53