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N-docosane
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCCCC |
|---|---|
| InChI | InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 |
| InChIKey | HOWGUJZVBDQJKV-UHFFFAOYSA-N |
| Formula | C22H46 |
| HBA | 0 |
| HBD | 0 |
| MW | 310.61 |
| Rotatable Bonds | 19 |
| TPSA | 0.0 |
| LogP | 8.83 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 310.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
N-docosane
DOCOSANE
629-97-0
Dokosan
UNII-OW99Q363KO
OW99Q363KO
EINECS 211-121-5
NSC 77139
NSC-77139
PARAFOL 22-95
DTXSID7047063
CHEBI:46050
HSDB 8352
CH3-[CH2]20-CH3
CH3-(CH2)20-CH3
DTXCID5027063
211-121-5
MFCD00009348
Docosane, analytical standard
Heneicosane, methyl-
TWT
Normal-docosane
Docosane, n-
Docosane, 99%
HY-N9929
NSC77139
LMFA11000569
STL453762
AKOS015901007
AS-56021
FD181236
DB-054364
CS-0214009
D0962
NS00010786
D95359
Q150968
ABD59C73-3CA6-4508-B950-18336DB59BE3
InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H
- 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:
12405
Cas:
629-97-0
Zinc:
ZINC000006920415
Chebi:
46050
Nmrshiftdb2:
20096432
Metabolights:
MTBLC46050
Comptox:
DTXSID7047063
Pdb Ligand:
TWT
CPRiL:
344433
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.78
- Plasma Protein Binding
- 19.74
- 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
- 4.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.75
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.92
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.06
- 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
- 9.11
- Rat (Acute)
- 1.16
- Rat (Chronic Oral)
- 2.75
- Fathead Minnow
- 4.51
- 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
- 369.1
- Hydration Free Energy
- 2.11
- Log(D) at pH=7.4
- 7.28
- Log(P)
- 12.19
- Log S
- -7.56
- Log(Vapor Pressure)
- -5.08
- Melting Point
- 44.57
- pKa Acid
- 11.86
- pKa Basic
- 9.73