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5-dodecyldihydrofuran-2(3H)-one
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Gamma Butyrolactone
- Subclass: Dihydrofuran
| Canonical Smiles | CCCCCCCCCCCCC1CCC(=O)O1 |
|---|---|
| InChI | InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 |
| InChIKey | SRIFJCOBFTWCTM-UHFFFAOYSA-N |
| Formula | C16H30O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 254.41 |
| Rotatable Bonds | 11 |
| TPSA | 26.3 |
| LogP | 5.0 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 254.22 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Melilotus officinalis | Leguminosae/Fabaceae | Plantae | 47083 |
Showing of synonyms
5-dodecyldihydrofuran-2(3H)-one
730-46-1
2(3H)-Furanone, 5-dodecyldihydro-
Gamma-Palmitolactone
Hexadeca-1,4-lactone
.gamma.-Palmitolactone
NSC 33746
Hexadecanoic acid, 4-hydroxy-, gamma-lactone
Hexadecanoic acid, 4-hydroxy-, gamma-lactone (8CI)
2(3H)-Furanone, 5-dodecyldihydro-(9CI)
5-dodecyloxolan-2-one
5-Dodecyldihydro-2(3H)-furanone
Hexadecanoic acid, 4-hydroxy-, .gamma.-lactone
G-Palmitolactone
4-hexadecanolide
Gamma-Hexadecalactone
Hexadecan-4-olide
NSC33746
.gamma.-Hexadecalactone
Starbld0023054
Palmito-.gamma.-lactone
2(3H)-Furanone, 5-dodecyldihydro- (9CI)
4-Dodecyl-g-butyrolactone
SCHEMBL1029290
Laquo gammaRaquo -palmitolactone
Laquo gammaRaquo -hexadecalactone
DTXSID30862390
Palmito-laquo gammaRaquo -lactone
CHEBI:170094
Gamma-Hydroxypalmitic acid lactone
Hexadecanoic acid, .gamma.-lactone
AAA73046
5-Dodecyldihydro-2(3H)-furanone #
NSC-33746
NS00076566
G66129
Q67879898
Hexadecanoic acid, 4-hydroxy-, laquo gammaRaquo -lactone
- Sisay M.A, Mammo W, et al. (2021). Phytochemical studies of Melilotus officinalis. Bull. Chem. Soc. Ethiop. 2021, 35(1), 141-150.. [View]
No compound-protein relationship available.
SMILES: O=C1CCCO1
Level: 0
Mol. Weight: 254.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.31
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.37
- Plasma Protein Binding
- 39.19
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 6.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.54
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.73
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.72
- 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
- 5.47
- Rat (Acute)
- 1.51
- Rat (Chronic Oral)
- 2.04
- 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
- 332.38
- Hydration Free Energy
- -1.46
- Log(D) at pH=7.4
- 4.8
- Log(P)
- 5.58
- Log S
- -5.69
- Log(Vapor Pressure)
- -5.05
- Melting Point
- 10.97
- pKa Acid
- 10.05
- pKa Basic
- 6.25
| 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 | 0.7781 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7590 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7277 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7211 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7180 |