NAV

4-Hydroxy-3-Methyl Butyl Diphosphate

Identification

Generic Name
4-Hydroxy-3-Methyl Butyl Diphosphate
DrugBank Accession Number
DB01799
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 264.1074
Monoisotopic: 264.016390448
Chemical Formula
C5H14O8P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIsopentenyl-diphosphate Delta-isomeraseNot 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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic pyrophosphates
Direct Parent
Organic pyrophosphates
Alternative Parents
Monoalkyl phosphates / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
URURINNTPGGDIV-YFKPBYRVSA-N
InChI
InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1
IUPAC Name
({hydroxy[(3S)-4-hydroxy-3-methylbutoxy]phosphoryl}oxy)phosphonic acid
SMILES
C[C@H](CO)CCO[P@](O)(=O)OP(O)(O)=O

References

General References
Not Available
PubChem Compound
5288154
PubChem Substance
46508731
ChemSpider
4450378
ZINC
ZINC000002047413
PDBe Ligand
EIP
PDB Entries
1nfz / 1ow2 / 1ppw / 2b2k / 2g73 / 3ke8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility10.5 mg/mLALOGPS
logP-0.45ALOGPS
logP-0.81Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.52 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity50.28 m3·mol-1Chemaxon
Polarizability21.18 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8667
Blood Brain Barrier+0.9045
Caco-2 permeable-0.6469
P-glycoprotein substrateNon-substrate0.5412
P-glycoprotein inhibitor INon-inhibitor0.8792
P-glycoprotein inhibitor IINon-inhibitor0.9629
Renal organic cation transporterNon-inhibitor0.9099
CYP450 2C9 substrateNon-substrate0.7239
CYP450 2D6 substrateNon-substrate0.8269
CYP450 3A4 substrateNon-substrate0.6392
CYP450 1A2 substrateNon-inhibitor0.8686
CYP450 2C9 inhibitorNon-inhibitor0.8544
CYP450 2D6 inhibitorNon-inhibitor0.9102
CYP450 2C19 inhibitorNon-inhibitor0.8424
CYP450 3A4 inhibitorNon-inhibitor0.9284
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9514
Ames testNon AMES toxic0.8385
CarcinogenicityNon-carcinogens0.6459
BiodegradationNot ready biodegradable0.7557
Rat acute toxicity1.6405 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7369
hERG inhibition (predictor II)Non-inhibitor0.8492
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-MSsplash10-004j-7910000000-142e910b6d38e2b5aa1d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0930000000-be986d5449348433adae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0980000000-bef148f354b59daee41c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-9000000000-727a8e83c94e7aedfcad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-7590000000-e60bb836ddec02437f7c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-9100000000-a93233239529c332afac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-bd019c3889e1c400271d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.27985
predicted
DeepCCS 1.0 (2019)
[M+H]+136.67578
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.62608
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Isopentenyl-diphosphate Delta-isomerase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP).
Gene Name
idi
Uniprot ID
Q46822
Uniprot Name
Isopentenyl-diphosphate Delta-isomerase
Molecular Weight
20508.085 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. [Article]
  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. [Article]

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