Phosphorylisopropane

Identification

Name
Phosphorylisopropane
Accession Number
DB03976  (EXPT01937, EXPT02177, DB04251)
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: 140.0749
Monoisotopic: 140.023845288
Chemical Formula
C3H9O4P
InChI Key
QPPQHRDVPBTVEV-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
IUPAC Name
(propan-2-yloxy)phosphonic acid
SMILES
CC(C)OP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-2Not AvailableHuman
UChymotrypsinogen BNot AvailableHuman
UTrypsin-1Not AvailableHuman
UCapsid scaffolding proteinNot AvailableHHV-4
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
15391
PubChem Substance
46505028
ChemSpider
14650
ChEBI
44052
ChEMBL
CHEMBL144888
HET
ISP
PDB Entries
1gmh / 1ntp / 1o6e / 1trn / 1try / 1xlu / 3s2f

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 Solubility29.6 mg/mLALOGPS
logP-0.13ALOGPS
logP0.13ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.3 m3·mol-1ChemAxon
Polarizability11.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5527
Blood Brain Barrier+0.9218
Caco-2 permeable-0.7001
P-glycoprotein substrateNon-substrate0.7541
P-glycoprotein inhibitor INon-inhibitor0.9177
P-glycoprotein inhibitor IINon-inhibitor0.9721
Renal organic cation transporterNon-inhibitor0.9534
CYP450 2C9 substrateNon-substrate0.7868
CYP450 2D6 substrateNon-substrate0.8512
CYP450 3A4 substrateNon-substrate0.6003
CYP450 1A2 substrateNon-inhibitor0.9395
CYP450 2C9 inhibitorNon-inhibitor0.8756
CYP450 2D6 inhibitorNon-inhibitor0.9353
CYP450 2C19 inhibitorNon-inhibitor0.8524
CYP450 3A4 inhibitorNon-inhibitor0.9123
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9434
Ames testNon AMES toxic0.8286
CarcinogenicityCarcinogens 0.6948
BiodegradationNot ready biodegradable0.8274
Rat acute toxicity2.0513 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9442
hERG inhibition (predictor II)Non-inhibitor0.8999
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 monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Monoalkyl phosphates
Alternative Parents
Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Monoalkyl phosphate / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monoalkyl phosphate (CHEBI:44052)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
In the ileum, may be involved in defensin processing, including DEFA5.
Gene Name
PRSS2
Uniprot ID
P07478
Uniprot Name
Trypsin-2
Molecular Weight
26487.55 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
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
CTRB1
Uniprot ID
P17538
Uniprot Name
Chymotrypsinogen B
Molecular Weight
27869.74 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
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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
HHV-4
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Capsid scaffolding protein: Acts as a scaffold protein by binding major capsid protein VP5 in the cytoplasm, inducing the nuclear localization of both proteins. Multimerizes in the nucleus such as ...
Gene Name
Not Available
Uniprot ID
P03234
Uniprot Name
Capsid scaffolding protein
Molecular Weight
64101.37 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]

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:21