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

Chemical Identifiers

UNII: 56V3OG5DC7
CAS number: 1445-75-6
InChI Key: WOAFDHWYKSOANX-UHFFFAOYSA-N
InChI: InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
IUPAC Name: bis(propan-2-yl) methylphosphonate
SMILES: CC(C)OP(C)(=O)OC(C)C

References

General References

Not Available

External Links

PubChem Compound: 3073
PubChem Substance: 46507529
ChemSpider: 2964
ChEBI: 77325
ChEMBL: CHEMBL1232236
ZINC: ZINC000002039561
PDBe Ligand: DII
Wikipedia: Diisopropyl_methylphosphonate

PDB Entries

1ez2 / 1p6c

Clinical Trials

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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

Property	Value	Source
Water Solubility	12.8 mg/mL	ALOGPS
logP	1.02	ALOGPS
logP	1.41	Chemaxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-7.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	35.53 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	44.48 m³·mol^-1	Chemaxon
Polarizability	18.53 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.9864
Blood Brain Barrier	+	0.9572
Caco-2 permeable	-	0.5094
P-glycoprotein substrate	Non-substrate	0.8315
P-glycoprotein inhibitor I	Non-inhibitor	0.8445
P-glycoprotein inhibitor II	Non-inhibitor	0.9477
Renal organic cation transporter	Non-inhibitor	0.9421
CYP450 2C9 substrate	Non-substrate	0.8368
CYP450 2D6 substrate	Non-substrate	0.8522
CYP450 3A4 substrate	Non-substrate	0.5398
CYP450 1A2 substrate	Non-inhibitor	0.905
CYP450 2C9 inhibitor	Non-inhibitor	0.8603
CYP450 2D6 inhibitor	Non-inhibitor	0.9508
CYP450 2C19 inhibitor	Non-inhibitor	0.7871
CYP450 3A4 inhibitor	Non-inhibitor	0.946
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9176
Ames test	Non AMES toxic	0.9022
Carcinogenicity	Carcinogens	0.7634
Biodegradation	Not ready biodegradable	0.6982
Rat acute toxicity	2.4664 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.909
hERG inhibition (predictor II)	Non-inhibitor	0.9342

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-9500000000-9a487dc01ef94a736439
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-9f5954e37107356362a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9700000000-1bda552f3397b93c738c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-6c273459876c3431d886
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-9100000000-09090d7627e21ed7719d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-10ba887f733856aafcc3
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.9074391	predicted	DarkChem Lite v0.1.0
[M-H]-	142.8212391	predicted	DarkChem Lite v0.1.0
[M-H]-	139.05904	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.4876391	predicted	DarkChem Lite v0.1.0
[M+H]+	144.0396391	predicted	DarkChem Lite v0.1.0
[M+H]+	141.55504	predicted	DeepCCS 1.0 (2019)
[M+Na]+	143.8142391	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.9309391	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.01201	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Parathion hydrolase

Kind: Protein
Organism: Brevundimonas diminuta
Pharmacological action: Unknown

General Function: Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate.
Specific Function: aryldialkylphosphatase activity
Gene Name: opd
Uniprot ID: P0A434
Uniprot Name: Parathion hydrolase
Molecular Weight: 39003.24 Da

References

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. [Article]

Details2. Parathion hydrolase

Kind: Protein
Organism: Flavobacterium sp. (strain ATCC 27551)
Pharmacological action: Unknown

General Function: Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate (By similarity).
Specific Function: aryldialkylphosphatase activity
Gene Name: opd
Uniprot ID: P0A433
Uniprot Name: Parathion hydrolase
Molecular Weight: 39003.24 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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. [Article]
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52

Diisopropyl methylphosphonate

Identification

Structure for Diisopropyl methylphosphonate (DB02127)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References