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Cycloeicosane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | C1CCCCCCCCCCCCCCCCCCC1 |
|---|---|
| InChI | InChI=1S/C20H40/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H2 |
| InChIKey | ZBLGFUHEYYJSSE-UHFFFAOYSA-N |
| Formula | C20H40 |
| HBA | 0 |
| HBD | 0 |
| MW | 280.54 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 7.8 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 280.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
Cycloeicosane
Cycloicosane
296-56-0
DTXSID40183780
DTXCID80106271
Inchi=1/c20h40/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20h
Zblgfuheyyjsse-uhfffaoysa-n
Cycloicosane #
Q17992497
- 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]
CPRiL:
435266
SMILES: C1CCCCCCCCCCCCCCCCCCC1
Level: 0
Mol. Weight: 280.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.91
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.46
- Plasma Protein Binding
- 43.31
- 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
- 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
- 8.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 3.68
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.04
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.71
- 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
- 6.38
- Rat (Acute)
- 1.59
- Rat (Chronic Oral)
- 2.19
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 366.09
- Hydration Free Energy
- 1.97
- Log(D) at pH=7.4
- 7.32
- Log(P)
- 10.82
- Log S
- -8.01
- Log(Vapor Pressure)
- -3.98
- Melting Point
- 75.1
- pKa Acid
- 15.08
- pKa Basic
- 6.8
No predicted protein targets found for this compound.