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Hexacosanoic acid methyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3 |
| InChIKey | VHUJBYYFFWDLNM-UHFFFAOYSA-N |
| Formula | C27H54O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 410.73 |
| Rotatable Bonds | 24 |
| TPSA | 26.3 |
| LogP | 9.54 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 410.41 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Hexacosanoic acid methyl ester
METHYL HEXACOSANOATE
5802-82-4
Hexacosanoic acid, methyl ester
EINECS 227-355-6
DTXSID80206745
DTXCID10129236
227-355-6
Cerotic acid methyl ester
MFCD00042895
Methylhexacosanoate
G85MYW3QLN
SCHEMBL3504339
CHEBI:192288
Hexacosanoic acid-methyl ester 10 microg/mL in Methyl-tert-butyl ether
AKOS015903232
Methyl hexacosanoate, analytical standard
AS-57418
BP-29849
Hexacosanoic acid methyl ester (FAME MIX)
HY-134127
CS-0138229
NS00033838
Methyl hexacosanoate, >=99% (capillary GC)
H38815
F3B7AB53-096F-457F-8FC2-5090CC791BBB
Pubchem:
22048
Cas:
5802-82-4
Zinc:
ZINC000085836253
Chebi:
192288
Nmrshiftdb2:
60077393
Comptox:
DTXSID80206745
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- 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
- Substrate
- Skin Permeability
- -3.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.27
- Plasma Protein Binding
- 35.55
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-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
- 3.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.59
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.53
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.16
- 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
- -1.38
- Rat (Acute)
- 1.62
- Rat (Chronic Oral)
- 2.87
- Fathead Minnow
- 4.44
- 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
- 437.3
- Hydration Free Energy
- -2.84
- Log(D) at pH=7.4
- 7.38
- Log(P)
- 12.53
- Log S
- -6.83
- Log(Vapor Pressure)
- -7.99
- Melting Point
- 64.92
- pKa Acid
- 11.67
- pKa Basic
- 5.66
No predicted protein targets found for this compound.