Mercaptomethyl Phosphonate

Identification

Name
Mercaptomethyl Phosphonate
Accession Number
DB03498  (EXPT02199)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 126.071
Monoisotopic: 125.954051164
Chemical Formula
CH3O3PS
InChI Key
MJZCELCYTRONIX-UHFFFAOYSA-L
InChI
InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2
IUPAC Name
(sulfanylmethyl)phosphonate
SMILES
[O-]P([O-])(=O)CS

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlkaline phosphataseNot AvailableEscherichia coli (strain K12)
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
5288817
PubChem Substance
46505187
ChemSpider
4450899
HET
MMQ
PDB Entries
1ew9

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 Solubility13.2 mg/mLALOGPS
logP0.25ALOGPS
logP-0.74ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.19 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.47 m3·mol-1ChemAxon
Polarizability9.12 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8305
Blood Brain Barrier+0.9628
Caco-2 permeable-0.5697
P-glycoprotein substrateNon-substrate0.9178
P-glycoprotein inhibitor INon-inhibitor0.9267
P-glycoprotein inhibitor IINon-inhibitor0.9854
Renal organic cation transporterNon-inhibitor0.9346
CYP450 2C9 substrateNon-substrate0.8676
CYP450 2D6 substrateNon-substrate0.8339
CYP450 3A4 substrateNon-substrate0.6905
CYP450 1A2 substrateNon-inhibitor0.8285
CYP450 2C9 inhibitorNon-inhibitor0.8348
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorNon-inhibitor0.832
CYP450 3A4 inhibitorNon-inhibitor0.9108
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9028
Ames testNon AMES toxic0.8314
CarcinogenicityCarcinogens 0.6766
BiodegradationReady biodegradable0.5056
Rat acute toxicity3.0194 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7672
hERG inhibition (predictor II)Non-inhibitor0.9563
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 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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Alkylthiols / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Organophosphonic acid / Alkylthiol / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organosulfur compound / Organophosphorus compound / Organic anion / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
phoA
Uniprot ID
P00634
Uniprot Name
Alkaline phosphatase
Molecular Weight
49438.17 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:36