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1-docosene
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCC=C |
|---|---|
| InChI | InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3 |
| InChIKey | SPURMHFLEKVAAS-UHFFFAOYSA-N |
| Formula | C22H44 |
| HBA | 0 |
| HBD | 0 |
| MW | 308.59 |
| Rotatable Bonds | 19 |
| TPSA | 0.0 |
| LogP | 8.6 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 308.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
1-docosene
1599-67-3
UNII-AAM97MY7YB
AAM97MY7YB
NSC 78486
EINECS 216-490-6
NSC-78486
AI3-36497
DTXSID5029219
CHEBI:84220
EC 216-490-6
DTXCID209219
216-490-6
Docos-1-ene
Docosene
29730-67-4
MFCD00027085
>99%
NSC78486
LMFA11000312
AKOS028108465
AS-56237
DB-043441
CS-0213243
D1013
NS00008398
D89761
Q27157591
- 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:
74138
Cas:
1599-67-3
Zinc:
ZINC000059674948
Chebi:
84220
Nmrshiftdb2:
60019069
Metabolights:
MTBLC84220
Comptox:
DTXSID5029219
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.8
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.68
- Plasma Protein Binding
- 22.2
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- 4.14
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.14
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.78
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.04
- 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
- 8.75
- Rat (Acute)
- 1.17
- Rat (Chronic Oral)
- 2.64
- Fathead Minnow
- 4.52
- 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
- 367.98
- Hydration Free Energy
- 1.72
- Log(D) at pH=7.4
- 6.85
- Log(P)
- 11.75
- Log S
- -6.99
- Log(Vapor Pressure)
- -5.16
- Melting Point
- 26.52
- pKa Acid
- 11.55
- pKa Basic
- 8.94
No predicted protein targets found for this compound.