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2-methyl-eicosane
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alkane
| Canonical Smiles | CCCCCCCCCCCCCCCCCCC(C)C |
|---|---|
| InChI | InChI=1S/C21H44/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h21H,4-20H2,1-3H3 |
| InChIKey | MLKZKPUBHSWMNA-UHFFFAOYSA-N |
| Formula | C21H44 |
| HBA | 0 |
| HBD | 0 |
| MW | 296.58 |
| Rotatable Bonds | 17 |
| TPSA | 0.0 |
| LogP | 8.29 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 296.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acanthospermum hispidum | Asteraceae | Plantae | 182999 |
Showing of synonyms
2-methyl-eicosane
2-Methyleicosane
1560-84-5
680-582-6
2-Methylicosane
Isoheneicosane
Eicosane, 2-methyl-
52845-08-6
94A1IJ5F09
Isohenicosane
2-Methylicosane #
Eicosane, 2-methyl
UNII-94A1IJ5F09
QSPL 048
DTXSID50200836
CHEBI:132293
- Mihigo SO, Masesane IB, et al. (2015). Preliminary GC-MS Profiling and Anti-bacterial activity Investigation of Tridax procumbensLinn. (Asteraceae). International Journal of Chemistry and Aquatic Sciences, 2015, 1(1), 55-64. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.07
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.95
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.79
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.59
- Plasma Protein Binding
- 23.7
- 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
- 5.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.19
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.69
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.99
- 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
- 8.61
- Rat (Acute)
- 1.15
- Rat (Chronic Oral)
- 2.56
- Fathead Minnow
- 4.47
- 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
- 346.16
- Hydration Free Energy
- 2.76
- Log(D) at pH=7.4
- 6.75
- Log(P)
- 11.55
- Log S
- -7.13
- Log(Vapor Pressure)
- -4.35
- Melting Point
- 25.71
- pKa Acid
- 11.89
- pKa Basic
- 9.93
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7812 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7537 |
| Cholesterol side-chain cleavage enzyme, mitochondrial | P05108 | CP11A_HUMAN | Homo sapiens | 2 | 0.6524 |
| Steroid C26-monooxygenase | P9WPP1 | CP125_MYCTU | Mycobacterium tuberculosis | 2 | 0.6429 |
| Beta-elicitin cinnamomin | P15569 | ELIB_PHYCI | Phytophthora cinnamomi | 2 | 0.5818 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 1 | 0.5705 |
| Japanin | M1MR49 | M1MR49_RHIAP | Rhipicephalus appendiculatus | 2 | 0.5697 |
| Methyl-branched lipid omega-hydroxylase | P9WPP3 | CP124_MYCTU | Mycobacterium tuberculosis | 2 | 0.5686 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 2 | 0.5684 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 2 | 0.5607 |
| Lanosterol 14-alpha demethylase CYP51 | P10614 | CP51_YEAST | Saccharomyces cerevisiae | 2 | 0.5544 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.5496 |
| Peroxisome proliferator-activated receptor gamma | P37231 | PPARG_HUMAN | Homo sapiens | 2 | 0.5401 |
| Cholesterol side-chain cleavage enzyme, mitochondrial | P00189 | CP11A_BOVIN | Bos taurus | 2 | 0.5387 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.5380 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 1 | 0.5376 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 2 | 0.5362 |
| Cartilage oligomeric matrix protein | Q9R0G6 | COMP_MOUSE | Mus musculus | 2 | 0.5358 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 2 | 0.5339 |
| Nuclear receptor ROR-alpha | P35398 | RORA_HUMAN | Homo sapiens | 2 | 0.5261 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 1 | 0.5249 |
| Nuclear receptor coactivator 2 | Q15596 | NCOA2_HUMAN | Homo sapiens | 2 | 0.5205 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5198 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 1 | 0.5184 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 1 | 0.5140 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 1 | 0.5120 |
| Alanine aminotransferase | Q9P9M8 | Q9P9M8_9EURY | Pyrococcus furiosus | 1 | 0.5102 |
| Polyamine oxidase 1 | O64411 | PAO1_MAIZE | Zea mays | 2 | 0.5094 |
| diphosphomevalonate decarboxylase | Q9FD73 | Q9FD73_STAEP | Staphylococcus epidermidis | 1 | 0.5083 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 1 | 0.5064 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 1 | 0.5044 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 1 | 0.5039 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 1 | 0.5034 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5016 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 1 | 0.5011 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 1 | 0.5011 |