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Pentacosan-1-ene
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCCC=C |
|---|---|
| InChI | InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3 |
| InChIKey | ZDLBWMYNYNATIW-UHFFFAOYSA-N |
| Formula | C24H48 |
| HBA | 0 |
| HBD | 0 |
| MW | 336.65 |
| Rotatable Bonds | 21 |
| TPSA | 0.0 |
| LogP | 9.38 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 336.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Beilschmiedia obscura | Lauraceae | Plantae | 88849 |
| 2 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Pentacosan-1-ene
1-Tetracosene
Tetracosene
Tetracos-1-ene
EINECS 233-470-2
UNII-V4Z12FF061
V4Z12FF061
DTXSID5029716
36731-16-5
DTXCID009716
Zdlbwmynynatiw-uhfffaoysa-n
10192-32-2
1-?Tetracosene
Alkenes, C24-28 alpha-
C24-28 olefin
UNII-6P4501CWYB
6P4501CWYB
CHEBI:199009
KAA19232
EINECS 300-203-7
LMFA11000328
DB-246382
NS00020912
EC 300-203-7
Q27291532
- Waleguele CC, Mba'ning BM, et al. (2020). Antiparasitic Constituents of Beilschmiedia louisii and Beilschmiedia obscura and Some Semisynthetic Derivatives (Lauraceae). Molecules. 2020, 25(12), 2862. [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]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.82
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.82
- Plasma Protein Binding
- 24.55
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 3.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.05
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.84
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.08
- 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
- 8.84
- Rat (Acute)
- 1.25
- Rat (Chronic Oral)
- 2.75
- Fathead Minnow
- 4.6
- 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
- 390.5
- Hydration Free Energy
- 1.23
- Log(D) at pH=7.4
- 7.25
- Log(P)
- 12.82
- Log S
- -6.97
- Log(Vapor Pressure)
- -5.92
- Melting Point
- 33.3
- pKa Acid
- 11.71
- pKa Basic
- 8.65
No predicted protein targets found for this compound.