3-Cyclohexyl-1-Propylsulfonic Acid

Identification

Name
3-Cyclohexyl-1-Propylsulfonic Acid
Accession Number
DB02219  (EXPT01070)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
WAS-12
Categories
Not Available
UNII
4W981O1LXP
CAS number
Not Available
Weight
Average: 221.317
Monoisotopic: 221.108564169
Chemical Formula
C9H19NO3S
InChI Key
PJWWRFATQTVXHA-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
IUPAC Name
3-(cyclohexylamino)propane-1-sulfonic acid
SMILES
OS(=O)(=O)CCCNC1CCCCC1

Pharmacology

Indication
Not Available
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
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

General References
Not Available
External Links
PubChem Compound
70815
PubChem Substance
46506121
ChemSpider
63979
HET
CXS
PDB Entries
1n0x / 1rzl / 1y1j / 1y56 / 1z70 / 2a26 / 2a32 / 2bj0 / 2bk9 / 2dd7
show 65 more

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 Solubility1.51 mg/mLALOGPS
logP-0.84ALOGPS
logP-0.53ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-0.53ChemAxon
pKa (Strongest Basic)10.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.26 m3·mol-1ChemAxon
Polarizability24.01 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7722
Blood Brain Barrier+0.8847
Caco-2 permeable-0.6466
P-glycoprotein substrateNon-substrate0.7641
P-glycoprotein inhibitor INon-inhibitor0.8597
P-glycoprotein inhibitor IINon-inhibitor0.9496
Renal organic cation transporterNon-inhibitor0.8054
CYP450 2C9 substrateNon-substrate0.8326
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateNon-substrate0.6776
CYP450 1A2 substrateNon-inhibitor0.8639
CYP450 2C9 inhibitorNon-inhibitor0.8601
CYP450 2D6 inhibitorNon-inhibitor0.9056
CYP450 2C19 inhibitorNon-inhibitor0.9027
CYP450 3A4 inhibitorNon-inhibitor0.9835
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9396
Ames testNon AMES toxic0.7573
CarcinogenicityNon-carcinogens0.5293
BiodegradationNot ready biodegradable0.5239
Rat acute toxicity1.6309 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7173
hERG inhibition (predictor II)Non-inhibitor0.7152
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
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

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:14