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Pentadecanoic acid methyl ester
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3 |
| InChIKey | XIUXKAZJZFLLDQ-UHFFFAOYSA-N |
| Formula | C16H32O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 256.43 |
| Rotatable Bonds | 13 |
| TPSA | 26.3 |
| LogP | 5.25 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 256.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
| 2 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Pentadecanoic acid methyl ester
METHYL PENTADECANOATE
Pentadecanoic acid, methyl ester
Methyl n-pentadecanoate
N-Pentadecanoic acid methyl ester
UNII-8K0ZV6FAIZ
8K0ZV6FAIZ
EINECS 230-430-6
AI3-36452
DTXSID4040769
CHEBI:142657
Pentanedecanoic acid, methyl ester
Methyl pentadecanoic acid
Pentadecanoate methyl ester
Methyl N-pentadecanoic acid
Pentadecanoate, methyl ester
N-Pentadecanoate methyl ester
DTXCID008888
230-430-6
Xiuxkazjzflldq-uhfffaoysa-n
7132-64-1
MFCD00008989
Pentadecanoic acid-methyl ester
EINECS 273-095-1
Methyl pentadecanoate, 98%
SCHEMBL246530
CHEMBL1900809
MSK1813
Methyl pentadecanoate, >=98.5%
HAA13264
STL454743
AKOS002676182
CS-W004289
HY-W004289
NCGC00164331-01
AS-57591
Methyl pentadecanoate, analytical standard
SY051773
DB-055514
NS00012480
P0869
H10934
Q27270652
93612FD5-1EFF-4869-9B03-8B8BAD63EE28
- Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
- Ammar M.N, Ayoub A.N, et al. (2015). Phytochemical and Cytotoxic Studies of Rumex pictus Forssk. and Rumexvesicarius L.(Family Polygonaceae), Growing in Egypt. European Journal of Medicinal Plants, 2015, 10(3), 1-13. [View]
Pubchem:
23518
Cas:
7132-64-1
Zinc:
ZINC000038141470
Chebi:
142657
Nmrshiftdb2:
60072679
Metabolights:
MTBLC142657
Chembl:
CHEMBL1900809
Comptox:
DTXSID4040769
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.58
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.32
- Plasma Protein Binding
- 27.77
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.91
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.68
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 6.16
- Rat (Acute)
- 1.51
- Rat (Chronic Oral)
- 2.28
- Fathead Minnow
- 3.94
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 305.12
- Hydration Free Energy
- -0.99
- Log(D) at pH=7.4
- 5.18
- Log(P)
- 6.75
- Log S
- -6.25
- Log(Vapor Pressure)
- -3.62
- Melting Point
- 23.94
- pKa Acid
- 11.27
- pKa Basic
- 5.51