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1-eicosene
- Family: Plantae - Malvaceae
- Kingdom: Plantae
- Class: Alkene
| Canonical Smiles | CCCCCCCCCCCCCCCCCCC=C |
|---|---|
| InChI | InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3 |
| InChIKey | VAMFXQBUQXONLZ-UHFFFAOYSA-N |
| Formula | C20H40 |
| HBA | 0 |
| HBD | 0 |
| MW | 280.54 |
| Rotatable Bonds | 17 |
| TPSA | 0.0 |
| LogP | 7.82 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 280.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sida spinosa | Malvaceae | Plantae | 108380 |
Showing of synonyms
1-eicosene
Icos-1-ene
3452-07-1
Cetyl ethylene
Alpha-Eicosene
Methylene nonadecane
Neodene 20
6BHH7ZD637
NSC 77138
NSC-77138
NEODENE C 20
UNII-6BHH7ZD637
DTXSID1029257
EINECS 222-374-6
AI3-36496
EC 222-374-6
DTXCID609257
222-374-6
Eicosene
1-Icosene
.alpha.-Eicosene
27400-78-8
Arachidene
Arachydene
MFCD00009013
Cosen
Alkenes, C20-24 alpha-
1-eicosadecene
1-icosadecene
Eicos-1-ene
.|A.-Eicosene
52439-84-6
1-Eicosene, tech grade
1-Eicosene, technical grade
1-Eicosene, analytical standard
CHEBI:198481
NSC77138
1-Eicosene, technical grade, 80%
EINECS 300-202-1
LMFA11000314
AKOS015913014
AS-75616
DB-048635
CS-0204584
E0005
E0774
NS00008143
D90564
EC 300-202-1
Q2419305
27323-11-1
CPRiL:
326523
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.04
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.44
- Plasma Protein Binding
- 20.07
- 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
- 4.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.25
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.71
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.01
- 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
- 8.24
- Rat (Acute)
- 1.12
- Rat (Chronic Oral)
- 2.53
- Fathead Minnow
- 4.43
- 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
- 343.28
- Hydration Free Energy
- 1.9
- Log(D) at pH=7.4
- 6.46
- Log(P)
- 10.7
- Log S
- -7.02
- Log(Vapor Pressure)
- -4.43
- Melting Point
- 18.3
- pKa Acid
- 11.33
- pKa Basic
- 9.17
No predicted protein targets found for this compound.