Identification
- Generic Name
- 3-Aza-2,3-Dihydrogeranyl Diphosphate
- DrugBank Accession Number
- DB02369
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Aza-2,3-Dihydrogeranyl Diphosphate (DB02369)
- Weight
- Average: 314.1892
Monoisotopic: 314.055849959 - Chemical Formula
- C9H18NO7P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAluminum hydroxide Aluminum 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. Calcium acetate Calcium 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 carbonate Calcium 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 chloride Calcium 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 citrate Calcium 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. - Food Interactions
- Not Available
Categories
- Drug Categories
- 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
- Phosphoethanolamines / Alkyl phosphates / Trialkylamines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Hydrocarbon derivative / Organic anion / Organic nitrogen compound / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
Clinical Trials
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 27.9 mg/mL ALOGPS logP 1.18 ALOGPS logP -1.1 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.76 Chemaxon pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 125.02 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 68.53 m3·mol-1 Chemaxon Polarizability 28.15 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7711 Blood Brain Barrier + 0.7987 Caco-2 permeable - 0.5166 P-glycoprotein substrate Substrate 0.6048 P-glycoprotein inhibitor I Inhibitor 0.536 P-glycoprotein inhibitor II Non-inhibitor 0.7708 Renal organic cation transporter Non-inhibitor 0.7871 CYP450 2C9 substrate Non-substrate 0.8852 CYP450 2D6 substrate Non-substrate 0.7894 CYP450 3A4 substrate Substrate 0.5921 CYP450 1A2 substrate Non-inhibitor 0.835 CYP450 2C9 inhibitor Non-inhibitor 0.8446 CYP450 2D6 inhibitor Non-inhibitor 0.8906 CYP450 2C19 inhibitor Non-inhibitor 0.8065 CYP450 3A4 inhibitor Non-inhibitor 0.8572 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.961 Ames test Non AMES toxic 0.6452 Carcinogenicity Carcinogens 0.5847 Biodegradation Ready biodegradable 0.8058 Rat acute toxicity 2.9638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.8315 hERG inhibition (predictor II) Non-inhibitor 0.7845
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 154.32158 predictedDeepCCS 1.0 (2019) [M+H]+ 156.68297 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.17235 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15