3-Aza-2,3-Dihydrogeranyl Diphosphate

Identification

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Name
3-Aza-2,3-Dihydrogeranyl Diphosphate
Accession Number
DB02369  (EXPT00160)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 314.1892
Monoisotopic: 314.055849959
Chemical Formula
C9H18NO7P2
InChI Key
UWHNDWYDKGVRGE-UHFFFAOYSA-K
InChI
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
IUPAC Name
({2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato}oxy)phosphonate
SMILES
CN(CCO[P@]([O-])(=O)OP([O-])([O-])=O)CCC=C(C)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
DrugInteraction
AluminiumAluminium can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Aluminium acetoacetateAluminium acetoacetate can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Aluminium glycinateAluminium glycinate can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Aluminum hydroxideAluminum hydroxide can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
CalciumCalcium can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium acetateCalcium acetate can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium CarbonateCalcium Carbonate can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium cationCalcium cation can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium ChlorideCalcium Chloride can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium CitrateCalcium Citrate can cause a decrease in the absorption of 3-Aza-2,3-Dihydrogeranyl Diphosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4469807
PubChem Substance
46509112
ChemSpider
3668221
HET
3AG
PDB Entries
1n20 / 1n21

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 Solubility27.9 mg/mLALOGPS
logP1.18ALOGPS
logP-1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.02 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.53 m3·mol-1ChemAxon
Polarizability28.2 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7711
Blood Brain Barrier+0.7987
Caco-2 permeable-0.5166
P-glycoprotein substrateSubstrate0.6048
P-glycoprotein inhibitor IInhibitor0.536
P-glycoprotein inhibitor IINon-inhibitor0.7708
Renal organic cation transporterNon-inhibitor0.7871
CYP450 2C9 substrateNon-substrate0.8852
CYP450 2D6 substrateNon-substrate0.7894
CYP450 3A4 substrateSubstrate0.5921
CYP450 1A2 substrateNon-inhibitor0.835
CYP450 2C9 inhibitorNon-inhibitor0.8446
CYP450 2D6 inhibitorNon-inhibitor0.8906
CYP450 2C19 inhibitorNon-inhibitor0.8065
CYP450 3A4 inhibitorNon-inhibitor0.8572
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.961
Ames testNon AMES toxic0.6452
CarcinogenicityCarcinogens 0.5847
BiodegradationReady biodegradable0.8058
Rat acute toxicity2.9638 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.8315
hERG inhibition (predictor II)Non-inhibitor0.7845
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 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 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
Phosphoethanolamines / Alkyl phosphates / Trialkylamines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Organic pyrophosphate / Phosphoethanolamine / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Tertiary amine / Tertiary aliphatic amine / Amine / Organic nitrogen compound / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:33