NAV

Phosphatidyl ethanol

Identification

Generic Name
Phosphatidyl ethanol
DrugBank Accession Number
DB04752
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 716.9653
Monoisotopic: 716.499220446
Chemical Formula
C39H73O9P
Synonyms
  • PEth
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USteroidogenic factor 1Not AvailableHumans
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
PGYPLYNHOCZJEB-JSTCSLLMSA-N
InChI
InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m0/s1
IUPAC Name
[(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](2-hydroxyethoxy)phosphinic acid
SMILES
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)OCCO

References

General References
Not Available
PubChem Compound
52946593
PubChem Substance
46504958
ChemSpider
26354086
ZINC
ZINC000098209280
PDBe Ligand
P0E
PDB Entries
1yow

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 Solubility7.64e-05 mg/mLALOGPS
logP8.58ALOGPS
logP11.73Chemaxon
logS-7ALOGPS
pKa (Strongest Acidic)1.89Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area128.59 Å2Chemaxon
Rotatable Bond Count39Chemaxon
Refractivity200.78 m3·mol-1Chemaxon
Polarizability86.36 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5368
Blood Brain Barrier+0.931
Caco-2 permeable-0.6021
P-glycoprotein substrateSubstrate0.5096
P-glycoprotein inhibitor INon-inhibitor0.7873
P-glycoprotein inhibitor IINon-inhibitor0.8517
Renal organic cation transporterNon-inhibitor0.9233
CYP450 2C9 substrateNon-substrate0.8603
CYP450 2D6 substrateNon-substrate0.8401
CYP450 3A4 substrateNon-substrate0.5666
CYP450 1A2 substrateNon-inhibitor0.8425
CYP450 2C9 inhibitorNon-inhibitor0.8613
CYP450 2D6 inhibitorNon-inhibitor0.8914
CYP450 2C19 inhibitorNon-inhibitor0.8097
CYP450 3A4 inhibitorNon-inhibitor0.8867
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9453
Ames testNon AMES toxic0.8153
CarcinogenicityNon-carcinogens0.6274
BiodegradationNot ready biodegradable0.6422
Rat acute toxicity2.0481 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9066
hERG inhibition (predictor II)Non-inhibitor0.7693
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/MSsplash10-00b9-3219080100-325c6a7bd9e08f372591
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1000002900-4b9f4ee9ec7cbdc5b418
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0j6v-8360932300-27d3d2a06fa66cb75cb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2100094000-beba4c5604ae7b960e0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8a-5380910000-6c25479110e09c5e99c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-4930100000-4b45c4340525c92ba892
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-297.16898
predicted
DeepCCS 1.0 (2019)
[M+H]+299.2055
predicted
DeepCCS 1.0 (2019)
[M+Na]+305.119
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Steroidogenic factor 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Transcriptional activator. Seems to be essential for sexual differentiation and formation of the primary steroidogenic tissues. Binds to the Ad4 site found in the promoter region of steroidogenic P...
Gene Name
NR5A1
Uniprot ID
Q13285
Uniprot Name
Steroidogenic factor 1
Molecular Weight
51635.47 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52