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Nonadecanoic acid methyl ester
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3 |
| InChIKey | BDXAHSJUDUZLDU-UHFFFAOYSA-N |
| Formula | C20H40O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 312.54 |
| Rotatable Bonds | 17 |
| TPSA | 26.3 |
| LogP | 6.81 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 312.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Nonadecanoic acid methyl ester
METHYL NONADECANOATE
1731-94-8
Methyl nonadecan-1-oate
Nonadecanoic acid, methyl ester
N-Nonadecanoic acid methyl ester
67FQ8VV2L3
EINECS 217-056-9
AI3-36454
CHEBI:87758
DTXSID40169524
Methyl nonadecan1oate
DTXCID2092015
217-056-9
MFCD00009011
Nonadecanoic acid-methyl ester
Methylnonadecanoate
Methyl Nonadecanoate (>99.5%)
UNII-67FQ8VV2L3
SCHEMBL109331
BAA73194
Methyl nonadecanoate, >=98% (GC)
S5833
AKOS015903908
CS-W004262
HY-W004262
Methyl nonadecanoate, analytical standard
DB-043929
N0460
NS00025677
H10860
Methyl nonadecanoate, puriss., >=98.5% (GC)
Q27159902
A25CCD7A-EA11-4124-B88C-A168A5582F47
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.81
- Plasma Protein Binding
- 30.27
- 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
- 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
- 4.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.8
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.45
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.97
- 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
- 7.37
- Rat (Acute)
- 1.53
- Rat (Chronic Oral)
- 2.53
- Fathead Minnow
- 4.15
- 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
- 356.59
- Hydration Free Energy
- -0.68
- Log(D) at pH=7.4
- 5.95
- Log(P)
- 8.84
- Log S
- -6.54
- Log(Vapor Pressure)
- -5.39
- Melting Point
- 43.29
- pKa Acid
- 11.28
- pKa Basic
- 5.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7766 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7193 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7139 |