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Methyl laurate
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 |
| InChIKey | UQDUPQYQJKYHQI-UHFFFAOYSA-N |
| Formula | C13H26O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 214.35 |
| Rotatable Bonds | 10 |
| TPSA | 26.3 |
| LogP | 4.08 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 214.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Methyl laurate
METHYL DODECANOATE
111-82-0
Dodecanoic acid, methyl ester
Lauric acid methyl ester
Lauric acid, methyl ester
FEMA number 2715
HSDB 5550
UNII-8IPS6BI6KW
Formyl dodecanoate
EINECS 203-911-3
BRN 1767780
DTXSID5026889
CHEBI:87494
AI3-00669
NSC-5027
C12 FAME
METHYL LAURATE [II]
METHYL LAURATE [FHFI]
DTXCID206889
METHYL LAURATE [USP-RS]
METHYL DODECANOATE [HSDB]
EC 203-911-3
WE(1:0/12:0)
4-02-00-01090 (Beilstein Handbook Reference)
METHYL LAURATE (II)
METHYL LAURATE (USP-RS)
Laate methyl ester
Methyl ndodecanoate
Methyl laurinic acid
Methyl dodecylic acid
Laic acid methyl ester
Methyl N-dodecanoic acid
METHYL LAURATE [INCI]
203-911-3
Uqdupqyqjkyhqi-uhfffaoysa-n
Methyl laurinate
Methyl dodecylate
Methyl n-dodecanoate
Uniphat A40
Metholene 2296
Stepan C40
FEMA No. 2715
NSC 5027
MFCD00008966
8IPS6BI6KW
Dodecanoic acid-methyl ester
CAS-111-82-0
Dodecanoic acid methyl ester
Methyl-Laurate
METHYL DODECANOATE, 99.8%
METHYLLAURATE
Methyl laurate (Standard)
Methyl laurate, 99.5%
Uniphat A40 IN 511
SCHEMBL38030
Methyl laurate, >=98%, FG
CHEMBL1894365
FEMA 2715
MSK1810
NSC5027
HY-W004286R
STR07936
Methyl laurate, natural, 98%, FG
Tox21_201488
Tox21_300555
LMFA07010463
STL477114
AKOS004910323
CS-W004286
FM70639
HY-W004286
Methyl dodecanoate, analytical standard
NCGC00164095-01
NCGC00164095-02
NCGC00164095-03
NCGC00254464-01
NCGC00259039-01
Dodecanoic acid methyl ester (FAME MIX)
DB-003723
L0015
NS00005708
S0309
D77652
Q27159671
Methyl laurate, certified reference material, TraceCERT(R)
77730007-072E-4C8A-8B4B-886E9C44946C
Methyl laurate, United States Pharmacopeia (USP) Reference Standard
- 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:
8139
Cas:
111-82-0
Zinc:
ZINC000001680661
Chebi:
87494
Nmrshiftdb2:
60033771
Metabolights:
MTBLC87494
Chembl:
CHEMBL1894365
Comptox:
DTXSID5026889
CPRiL:
191969
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.57
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 25.24
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.47
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.96
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.98
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.33
- 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
- 5.04
- Rat (Acute)
- 1.49
- Rat (Chronic Oral)
- 2.08
- Fathead Minnow
- 3.92
- 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
- 262.43
- Hydration Free Energy
- -1.5
- Log(D) at pH=7.4
- 4.34
- Log(P)
- 5.19
- Log S
- -5.48
- Log(Vapor Pressure)
- -2.26
- Melting Point
- 1.86
- pKa Acid
- 11.36
- pKa Basic
- 5.51
| 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 | 0.7734 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7596 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7571 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7496 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7469 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7423 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7273 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7185 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7113 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7007 |