NAV

(2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate

Identification

Generic Name
(2S)-2,3-bis{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (2R)-2-hydroxy-3-[(hydroxyphosphinato)oxy]propyl phosphate
DrugBank Accession Number
DB02293
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 885.1795
Monoisotopic: 884.627136874
Chemical Formula
C46H94O11P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TZXJQSKPTCRGCA-VZSPAKCESA-L
InChI
InChI=1S/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39?,40?,41-,42-,43-,44-,45-,46+/m1/s1
IUPAC Name
(3R,7R)-1-{[(2S)-1-({hydroxy[(2R)-2-hydroxy-3-(phosphonooxy)propoxy]phosphoryl}oxy)-3-{[(3R,7R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-2-yl]oxy}-3,7,11,15-tetramethylhexadecane
SMILES
[H]C(C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP(O)(=O)OC[C@]([H])(O)COP([O-])([O-])=O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCCC([H])(C)CCCC(C)C

References

General References
Not Available
PubChem Compound
131704198
PubChem Substance
46506621
PDBe Ligand
L3P
PDB Entries
1dze / 1iw6 / 1iw9 / 1ixf / 1qm8 / 1ucq / 1x0i / 1x0k / 1x0s / 2zfe …
show 7 more

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 Solubility0.000277 mg/mLALOGPS
logP7.75ALOGPS
logP13.87Chemaxon
logS-6.5ALOGPS
pKa (Strongest Acidic)1.35Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area166.87 Å2Chemaxon
Rotatable Bond Count42Chemaxon
Refractivity240.82 m3·mol-1Chemaxon
Polarizability104.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.859
Blood Brain Barrier+0.909
Caco-2 permeable-0.5889
P-glycoprotein substrateSubstrate0.5652
P-glycoprotein inhibitor INon-inhibitor0.7653
P-glycoprotein inhibitor IINon-inhibitor0.7215
Renal organic cation transporterNon-inhibitor0.934
CYP450 2C9 substrateNon-substrate0.885
CYP450 2D6 substrateNon-substrate0.8135
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.8812
CYP450 2C9 inhibitorNon-inhibitor0.8657
CYP450 2D6 inhibitorNon-inhibitor0.9261
CYP450 2C19 inhibitorNon-inhibitor0.8301
CYP450 3A4 inhibitorNon-inhibitor0.8774
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9844
Ames testNon AMES toxic0.738
CarcinogenicityNon-carcinogens0.5416
BiodegradationNot ready biodegradable0.6019
Rat acute toxicity2.0572 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6991
hERG inhibition (predictor II)Non-inhibitor0.719
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-289.70972
predicted
DeepCCS 1.0 (2019)
[M+H]+291.43344
predicted
DeepCCS 1.0 (2019)
[M+Na]+297.69644
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14