Decyl(dimethyl)phosphine oxide

Identification

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Name
Decyl(dimethyl)phosphine oxide
Accession Number
DB07641
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
2190-95-6
Weight
Average: 218.3159
Monoisotopic: 218.179951998
Chemical Formula
C12H27OP
InChI Key
GSVLCKASFMVUSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
IUPAC Name
1-(dimethylphosphoryl)decane
SMILES
CCCCCCCCCCP(C)(C)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] ANot AvailableHumans
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3492020
PubChem Substance
99444112
ChemSpider
2732505
HET
DCX
PDB Entries
2z5x / 2z5y

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 Solubility0.00174 mg/mLALOGPS
logP4.82ALOGPS
logP2.32ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.77 m3·mol-1ChemAxon
Polarizability27.55 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7209
Blood Brain Barrier+0.9853
Caco-2 permeable+0.6114
P-glycoprotein substrateNon-substrate0.6059
P-glycoprotein inhibitor INon-inhibitor0.8901
P-glycoprotein inhibitor IINon-inhibitor0.9549
Renal organic cation transporterNon-inhibitor0.8652
CYP450 2C9 substrateNon-substrate0.8537
CYP450 2D6 substrateNon-substrate0.8022
CYP450 3A4 substrateNon-substrate0.5061
CYP450 1A2 substrateNon-inhibitor0.7514
CYP450 2C9 inhibitorNon-inhibitor0.8924
CYP450 2D6 inhibitorNon-inhibitor0.9377
CYP450 2C19 inhibitorNon-inhibitor0.8849
CYP450 3A4 inhibitorNon-inhibitor0.9317
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9714
Ames testNon AMES toxic0.9391
CarcinogenicityCarcinogens 0.754
BiodegradationReady biodegradable0.678
Rat acute toxicity1.9134 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7787
hERG inhibition (predictor II)Non-inhibitor0.729
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 organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.
Kingdom
Organic compounds
Super Class
Organophosphorus compounds
Class
Organic phosphines and derivatives
Sub Class
Organophosphine oxides
Direct Parent
Organophosphine oxides
Alternative Parents
Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Organophosphine oxide / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serotonin binding
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOA
Uniprot ID
P21397
Uniprot Name
Amine oxidase [flavin-containing] A
Molecular Weight
59681.27 Da
References
  1. 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 September 15, 2010 15:24 / Updated on December 02, 2019 07:50