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1-Hexadecene
- Family: Plantae - Polygonaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCCCC=C |
|---|---|
| InChI | InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3 |
| InChIKey | GQEZCXVZFLOKMC-UHFFFAOYSA-N |
| Formula | C16H32 |
| HBA | 0 |
| HBD | 0 |
| MW | 224.43 |
| Rotatable Bonds | 13 |
| TPSA | 0.0 |
| LogP | 6.26 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 224.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rumex pictus | Polygonaceae | Plantae | 1786036 |
Showing of synonyms
1-Hexadecene
629-73-2
Hexadec-1-ene
Cetene
1-Cetene
Hexadecylene-1
Cetylene
1-n-Hexadecene
Alpha-Hexadecene
N-HEXADEC-1-ENE
Alpha-Hexadecylene
Gulftene 16
Dialene 16
Hexadecene, 1-
NSC 60602
HSDB 5730
EINECS 211-105-8
UNII-97T015M2UX
DTXSID1027269
CHEBI:77507
AI3-06556
97T015M2UX
NSC-60602
DTXCID507269
EC 211-105-8
211-105-8
Hexadecene
.alpha.-Hexadecene
MFCD00008991
1-Hexadecene, analytical standard
26952-14-7
Hexadecene-1
UNII-38H8547VP0
Neodene 16
EINECS 248-131-4
EC 248-131-4
1-Hexadecene, >=98.5%
CHEMBL3182381
N-HEXADEC-1-ENE [HSDB]
NSC60602
Tox21_202748
1-Hexadecene, technical grade, 92%
AKOS015902424
38H8547VP0
NCGC00260296-01
CAS-629-73-2
LS-14545
1-Hexadecene 10 microg/mL in Cyclohexane
1-Hexadecene, puriss., >=99.0% (GC)
CS-0158002
H0323
H0610
NS00006637
E81957
Q27147084
- 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:
12395
Cas:
629-73-2
Zinc:
ZINC000059511024
Chebi:
77507
Nmrshiftdb2:
60019065
Chembl:
CHEMBL3182381
Comptox:
DTXSID1027269
CPRiL:
177057
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.75
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.77
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.86
- Plasma Protein Binding
- 16.48
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.55
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.51
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.86
- 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
- 6.83
- Rat (Acute)
- 1.07
- Rat (Chronic Oral)
- 2.33
- Fathead Minnow
- 4.21
- 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
- 284.0
- Hydration Free Energy
- 2.18
- Log(D) at pH=7.4
- 5.67
- Log(P)
- 8.6
- Log S
- -7.02
- Log(Vapor Pressure)
- -2.57
- Melting Point
- -2.85
- pKa Acid
- 11.13
- pKa Basic
- 9.71
No predicted protein targets found for this compound.