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Identification
NameN-Cyclohexyltaurine
Accession NumberDB03309  (EXPT02344)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
CHESNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 207.29
Monoisotopic: 207.092914105
Chemical FormulaC8H17NO3S
InChI KeyMKWKNSIESPFAQN-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
IUPAC Name
2-(cyclohexylamino)ethane-1-sulfonic acid
SMILES
OS(=O)(=O)CCNC1CCCCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassSulfonic Acids and Derivatives
SubclassSulfonic Acids
Direct parentSulfonic Acids
Alternative parentsSulfonyls; Organic Sulfites; Polyamines; Dialkylamines
Substituentspolyamine; secondary aliphatic amine; secondary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠ H).
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 + 0.5672
Blood Brain Barrier + 0.76
Caco-2 permeable - 0.6451
P-glycoprotein substrate Non-substrate 0.7821
P-glycoprotein inhibitor I Non-inhibitor 0.8259
P-glycoprotein inhibitor II Non-inhibitor 0.9013
Renal organic cation transporter Non-inhibitor 0.8282
CYP450 2C9 substrate Non-substrate 0.8021
CYP450 2D6 substrate Non-substrate 0.8036
CYP450 3A4 substrate Non-substrate 0.683
CYP450 1A2 substrate Non-inhibitor 0.8463
CYP450 2C9 substrate Non-inhibitor 0.8559
CYP450 2D6 substrate Non-inhibitor 0.9025
CYP450 2C19 substrate Non-inhibitor 0.8865
CYP450 3A4 substrate Non-inhibitor 0.9872
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9508
Ames test Non AMES toxic 0.7714
Carcinogenicity Non-carcinogens 0.5545
Biodegradation Ready biodegradable 0.5887
Rat acute toxicity 1.6805 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.7599
hERG inhibition (predictor II) Non-inhibitor 0.6873
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.97e+00 g/lALOGPS
logP-1.1ALOGPS
logP-0.59ChemAxon
logS-1.7ALOGPS
pKa (strongest acidic)-1.1ChemAxon
pKa (strongest basic)9.88ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area66.4ChemAxon
rotatable bond count4ChemAxon
refractivity50.39ChemAxon
polarizability21.87ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound66898
PubChem Substance46506550
HETNHE
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Phosphoprotein

Kind: protein

Organism: MeV

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoprotein P03422 Details

2. Nitrite reductase

Kind: protein

Organism: Paracoccus pantotrophus

Pharmacological action: unknown

Components

Name UniProt ID Details
Nitrite reductase P72181 Details

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. Pubmed
  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. Pubmed

3. Homeobox protein engrailed-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Homeobox protein engrailed-2 P19622 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

4. Ribonuclease PH

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribonuclease PH P50597 Details

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. Pubmed
  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. Pubmed

5. Cyanovirin-N

Kind: protein

Organism: Nostoc ellipsosporum

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyanovirin-N P81180 Details

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. Pubmed
  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. Pubmed

6. Sulfotransferase family cytosolic 2B member 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Sulfotransferase family cytosolic 2B member 1 O00204 Details

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. Pubmed
  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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21