N-Cyclohexyltaurine

Identification

Name
N-Cyclohexyltaurine
Accession Number
DB03309  (EXPT02344)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • CHES
External IDs
NSC-120726
Categories
UNII
71X53V3RZ1
CAS number
Not Available
Weight
Average: 207.29
Monoisotopic: 207.092914105
Chemical Formula
C8H17NO3S
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USulfotransferase family cytosolic 2B member 1Not AvailableHuman
UNitrite reductaseNot AvailableParacoccus pantotrophus
UHomeobox protein engrailed-2Not AvailableHuman
URibonuclease PHNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
UCyanovirin-NNot AvailableNostoc ellipsosporum
UPhosphoproteinNot AvailableMeV
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
66898
PubChem Substance
46506550
ChemSpider
60260
HET
NHE
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
1h9x / 1l5b / 1oks / 1p7i / 1p7j / 1q1q / 1r6l / 1v30 / 1ybh / 1yhy
show 169 more
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

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 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-001i-8914000000-75a11ca3fcb1c0e49ae2
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Cyclohexylamines
Direct Parent
Cyclohexylamines
Alternative Parents
Sulfonyls / Organosulfonic acids / Alkanesulfonic acids / Dialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Cyclohexylamine / Alkanesulfonic acid / Sulfonyl / Organosulfonic acid / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives / Secondary amine / Secondary aliphatic amine / Organic oxygen compound / Organopnictogen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not 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. Sulf...
Gene Name
SULT2B1
Uniprot ID
O00204
Uniprot Name
Sulfotransferase family cytosolic 2B member 1
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
Uniprot Name
Nitrite reductase
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
Uniprot Name
Homeobox protein engrailed-2
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
Uniprot Name
Ribonuclease PH
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
Uniprot Name
Cyanovirin-N
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
Uniprot Name
Phosphoprotein
Molecular Weight
54056.03 Da

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:21