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Identification
NameN-Cyclohexyltaurine
Accession NumberDB03309  (EXPT02344)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
CHES
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII71X53V3RZ1
CAS numberNot Available
WeightAverage: 207.29
Monoisotopic: 207.092914105
Chemical FormulaC8H17NO3S
InChI KeyInChIKey=MKWKNSIESPFAQN-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassCyclohexylamines
Sub ClassNot Available
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Alkanesulfonic acid
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.5672
Blood Brain Barrier+0.76
Caco-2 permeable-0.6451
P-glycoprotein substrateNon-substrate0.7821
P-glycoprotein inhibitor INon-inhibitor0.8259
P-glycoprotein inhibitor IINon-inhibitor0.9013
Renal organic cation transporterNon-inhibitor0.8282
CYP450 2C9 substrateNon-substrate0.8021
CYP450 2D6 substrateNon-substrate0.8036
CYP450 3A4 substrateNon-substrate0.683
CYP450 1A2 substrateNon-inhibitor0.8463
CYP450 2C9 inhibitorNon-inhibitor0.8559
CYP450 2D6 inhibitorNon-inhibitor0.9025
CYP450 2C19 inhibitorNon-inhibitor0.8865
CYP450 3A4 inhibitorNon-inhibitor0.9872
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9508
Ames testNon AMES toxic0.7714
CarcinogenicityNon-carcinogens0.5545
BiodegradationReady biodegradable0.5887
Rat acute toxicity1.6805 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7599
hERG inhibition (predictor II)Non-inhibitor0.6873
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.97 mg/mLALOGPS
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 Area66.4 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.39 m3·mol-1ChemAxon
Polarizability21.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-xz6g000000-75a11ca3fcb1c0e49ae2View in MoNA
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Steroid sulfotransferase activity
Specific Function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. I...
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular Weight:
41307.32 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. [PubMed:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Paracoccus pantotrophus
Pharmacological action
unknown
General Function:
Nitrite reductase (no-forming) activity
Specific Function:
Not Available
Gene Name:
nirS
Uniprot ID:
P72181
Molecular Weight:
65382.815 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. [PubMed:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sequence-specific dna binding
Specific Function:
Not Available
Gene Name:
EN2
Uniprot ID:
P19622
Molecular Weight:
34210.45 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. [PubMed:17139284 ]
  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:17016423 ]
  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:10592235 ]
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
unknown
General Function:
Trna-specific ribonuclease activity
Specific Function:
Phosphorolytic exoribonuclease that removes nucleotide residues following the -CCA terminus of tRNA and adds nucleotides to the ends of RNA molecules by using nucleoside diphosphates as substrates.
Gene Name:
rph
Uniprot ID:
P50597
Molecular Weight:
25654.01 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. [PubMed:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Nostoc ellipsosporum
Pharmacological action
unknown
General Function:
Carbohydrate binding
Specific Function:
Mannose-binding lectin.
Gene Name:
Not Available
Uniprot ID:
P81180
Molecular Weight:
11013.03 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. [PubMed:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
MeV
Pharmacological action
unknown
General Function:
Rna-directed rna polymerase activity
Specific Function:
Essential component of the RNA polymerase and the nascent chain assembly complex. Also required during RNA synthesis.
Gene Name:
P/V
Uniprot ID:
P03422
Molecular Weight:
54056.03 Da
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21