Cacodylic acid

Identification

Name
Cacodylic acid
Accession Number
DB02994  (EXPT00823)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Dimethylarsenic acid
  • Dimethylarsinic acid
  • Hydroxydimethylarsine oxide
Categories
Not Available
UNII
AJ2HL7EU8K
CAS number
75-60-5
Weight
Average: 137.9974
Monoisotopic: 137.966200885
Chemical Formula
C2H7AsO2
InChI Key
OGGXGZAMXPVRFZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
IUPAC Name
dimethylarsinic acid
SMILES
C[As](C)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
UNitric oxide synthase, endothelialNot AvailableHuman
UAldose reductaseNot AvailableHuman
UGuanine nucleotide-binding protein G(t) subunit alpha-1Not AvailableHuman
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
Human Metabolome Database
HMDB0094715
KEGG Compound
C07308
PubChem Compound
2513
PubChem Substance
46507712
ChemSpider
2418
ChEBI
48765
ChEMBL
CHEMBL1231644
HET
CAD
Wikipedia
Cacodylic_acid
PDB Entries
1d0c / 1d0o / 1d1v / 1d1w / 1d1x / 1d1y / 1ed4 / 1ed5 / 1ed6 / 3jww
show 44 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 Solubility255.0 mg/mLALOGPS
logP-0.48ALOGPS
logP-0.33ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)6.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.9 m3·mol-1ChemAxon
Polarizability9.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8505
Blood Brain Barrier+0.9664
Caco-2 permeable+0.5129
P-glycoprotein substrateNon-substrate0.8004
P-glycoprotein inhibitor INon-inhibitor0.9678
P-glycoprotein inhibitor IINon-inhibitor0.9949
Renal organic cation transporterNon-inhibitor0.9381
CYP450 2C9 substrateNon-substrate0.7814
CYP450 2D6 substrateNon-substrate0.8675
CYP450 3A4 substrateNon-substrate0.6323
CYP450 1A2 substrateNon-inhibitor0.8719
CYP450 2C9 inhibitorNon-inhibitor0.8963
CYP450 2D6 inhibitorNon-inhibitor0.9275
CYP450 2C19 inhibitorNon-inhibitor0.8774
CYP450 3A4 inhibitorNon-inhibitor0.9727
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9768
Ames testNon AMES toxic0.7854
CarcinogenicityCarcinogens 0.7569
BiodegradationNot ready biodegradable0.9034
Rat acute toxicity1.5940 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9412
hERG inhibition (predictor II)Non-inhibitor0.9385
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
Mass Spectrum (Electron Ionization)MSsplash10-0596-6900000000-c094738db14b7209da38
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
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.
Kingdom
Organic compounds
Super Class
Organometallic compounds
Class
Organometalloid compounds
Sub Class
Organoarsenic compounds
Direct Parent
Pentaorganoarsanes
Alternative Parents
Organic metalloid salts / Alkylarsine oxides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Pentaorganoarsane / Alkylarsine oxide / Oxygen-containing organoarsenic compound / Organic metalloid salt / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organic salt / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organoarsenic compound (CHEBI:48765) / Arsenical herbicides (C07308)

Targets

Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12497
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161787.87 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
Tetrahydrobiopterin binding
Specific Function
Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. NO mediates vascular endothelial growth factor (VEGF)-induce...
Gene Name
NOS3
Uniprot ID
P29474
Uniprot Name
Nitric oxide synthase, endothelial
Molecular Weight
133287.62 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
Human
Pharmacological action
Unknown
General Function
Glyceraldehyde oxidoreductase activity
Specific Function
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name
AKR1B1
Uniprot ID
P15121
Uniprot Name
Aldose reductase
Molecular Weight
35853.125 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
Signal transducer activity
Specific Function
Guanine nucleotide-binding proteins (G proteins) are involved as modulators or transducers in various transmembrane signaling systems. Transducin is an amplifier and one of the transducers of a vis...
Gene Name
GNAT1
Uniprot ID
P11488
Uniprot Name
Guanine nucleotide-binding protein G(t) subunit alpha-1
Molecular Weight
40040.415 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:27