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Identification
Name2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
Accession NumberDB08453
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 287.3966
Monoisotopic: 287.188529049
Chemical FormulaC18H25NO2
InChI KeyLMBFBUICIQJLPK-UHFFFAOYSA-N
InChI
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
IUPAC Name
4-hydroxy-2-nonylquinolin-1-ium-1-olate
SMILES
CCCCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
Subclass4-Hydroxy-2-Alkylquinolines
Direct parent4-Hydroxy-2-Alkylquinolines
Alternative parentsHydroxyquinolines; Pyridinium Derivatives; Benzene and Substituted Derivatives; Polyamines
Substituentshydroxyquinoline; pyridinium; benzene; pyridine; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the 4-hydroxy-2-alkylquinolines. These are organic compounds containing a quinoline moeity with an hydroxyl group attached to the C4 atom, and an alkyl chain attached to the C2 atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9948
Blood Brain Barrier + 0.9808
Caco-2 permeable + 0.5597
P-glycoprotein substrate Substrate 0.5428
P-glycoprotein inhibitor I Non-inhibitor 0.795
P-glycoprotein inhibitor II Non-inhibitor 0.7882
Renal organic cation transporter Non-inhibitor 0.6407
CYP450 2C9 substrate Non-substrate 0.655
CYP450 2D6 substrate Non-substrate 0.7479
CYP450 3A4 substrate Substrate 0.5894
CYP450 1A2 substrate Inhibitor 0.5276
CYP450 2C9 substrate Non-inhibitor 0.7931
CYP450 2D6 substrate Non-inhibitor 0.7887
CYP450 2C19 substrate Non-inhibitor 0.7292
CYP450 3A4 substrate Non-inhibitor 0.7743
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5543
Ames test Non AMES toxic 0.6453
Carcinogenicity Non-carcinogens 0.9085
Biodegradation Not ready biodegradable 0.6026
Rat acute toxicity 2.4131 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.5381
hERG inhibition (predictor II) Non-inhibitor 0.5118
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.89e-03 g/lALOGPS
logP3.41ALOGPS
logP5.08ChemAxon
logS-5.2ALOGPS
pKa (strongest acidic)7.88ChemAxon
pKa (strongest basic)1.22ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area45.69ChemAxon
rotatable bond count8ChemAxon
refractivity87.72ChemAxon
polarizability34.68ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound130804
PubChem Substance99444924
ChemSpider13615513
HETQNO
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cytochrome c1, heme protein, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome c1, heme protein, mitochondrial P08574 Details

References:

  1. 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. Pubmed

2. Cytochrome b

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b P00156 Details

References:

  1. 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. Pubmed

3. Cytochrome b-c1 complex subunit 1, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 1, mitochondrial P31930 Details

References:

  1. 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. Pubmed

4. Cytochrome b-c1 complex subunit 2, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 2, mitochondrial P22695 Details

References:

  1. 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. Pubmed

5. Cytochrome b-c1 complex subunit 6, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 6, mitochondrial P07919 Details

References:

  1. 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. Pubmed

6. Cytochrome b-c1 complex subunit 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 8 O14949 Details

References:

  1. 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. Pubmed

7. Cytochrome b-c1 complex subunit Rieske, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit Rieske, mitochondrial P47985 Details

References:

  1. 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. Pubmed

8. Cytochrome b-c1 complex subunit 10

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 10 O14957 Details

References:

  1. 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. Pubmed

9. Cytochrome b-c1 complex subunit 7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 7 P14927 Details

References:

  1. 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. Pubmed

10. Cytochrome b-c1 complex subunit 9

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 9 Q9UDW1 Details

References:

  1. 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. Pubmed

11. Cytochrome b6

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6 P83791 Details

References:

  1. 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. Pubmed

12. Apocytochrome f

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Apocytochrome f P83793 Details

References:

  1. 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. Pubmed

13. Cytochrome b6-f complex iron-sulfur subunit

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex iron-sulfur subunit P83794 Details

References:

  1. 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. Pubmed

14. Cytochrome b6-f complex subunit 4

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex subunit 4 P83792 Details

References:

  1. 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. Pubmed

15. Cytochrome b6-f complex subunit 5

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex subunit 5 P83797 Details

References:

  1. 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. Pubmed

16. Cytochrome b6-f complex subunit 6

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex subunit 6 P83795 Details

References:

  1. 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. Pubmed

17. Cytochrome b6-f complex subunit 7

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex subunit 7 P83796 Details

References:

  1. 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. Pubmed

18. Cytochrome b6-f complex subunit 8

Kind: protein

Organism: Mastigocladus laminosus

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b6-f complex subunit 8 P83798 Details

References:

  1. 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. Pubmed

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Drug created on September 15, 2010 15:32 / Updated on September 16, 2013 18:09