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

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: WLKQLKMXKFGMQI-SANMLTNESA-N
InChI: InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1
IUPAC Name: (3S)-3-(tridecanoyloxy)pentadecanoic acid
SMILES: [H][C@](CCCCCCCCCCCC)(CC(O)=O)OC(=O)CCCCCCCCCCCC

References

General References

Not Available

External Links

PubChem Compound: 445571
PubChem Substance: 46508782
ChemSpider: 393176
ZINC: ZINC000014880077
PDBe Ligand: LIL

PDB Entries

1fcp / 2fcp

Clinical Trials

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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	2.97e-05 mg/mL	ALOGPS
logP	9.13	ALOGPS
logP	10.17	Chemaxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.52	Chemaxon
pKa (Strongest Basic)	-7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	63.6 Å²	Chemaxon
Rotatable Bond Count	26	Chemaxon
Refractivity	133.79 m³·mol^-1	Chemaxon
Polarizability	60.06 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.8848
Blood Brain Barrier	+	0.9636
Caco-2 permeable	+	0.6178
P-glycoprotein substrate	Non-substrate	0.5282
P-glycoprotein inhibitor I	Non-inhibitor	0.8652
P-glycoprotein inhibitor II	Non-inhibitor	0.597
Renal organic cation transporter	Non-inhibitor	0.9244
CYP450 2C9 substrate	Non-substrate	0.8448
CYP450 2D6 substrate	Non-substrate	0.8975
CYP450 3A4 substrate	Non-substrate	0.603
CYP450 1A2 substrate	Non-inhibitor	0.8114
CYP450 2C9 inhibitor	Non-inhibitor	0.8929
CYP450 2D6 inhibitor	Non-inhibitor	0.9311
CYP450 2C19 inhibitor	Non-inhibitor	0.9046
CYP450 3A4 inhibitor	Non-inhibitor	0.8429
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9374
Ames test	Non AMES toxic	0.9592
Carcinogenicity	Non-carcinogens	0.6402
Biodegradation	Ready biodegradable	0.9104
Rat acute toxicity	2.0526 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9398
hERG inhibition (predictor II)	Non-inhibitor	0.8638

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9373500000-1126fcda61655f90f283
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-2090500000-026677b03e81f6416b24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7390300000-42eb18e58e0d7b904a4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-9340000000-3bf81ddd26fc8854981e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-8593000000-cde1e6dfdb2ff8ebd1dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9521000000-4ff3d641c65ee8d2966e
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]-	209.17006	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.52805	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.88014	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-iron receptor

Kind: Protein
Organism: Escherichia coli (strain K12)
Pharmacological action: Unknown

General Function: Virion binding
Specific Function: This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name: fhuA
Uniprot ID: P06971
Uniprot Name: Ferrichrome-iron receptor
Molecular Weight: 82181.75 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
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

2-Tridecanoyloxy-Pentadecanoic Acid

Identification

Structure for 2-Tridecanoyloxy-Pentadecanoic Acid (DB01814)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References