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1-octene
- Family: Animalia - Bovidae
- Kingdom: Animalia
-
Class: Alkene
- Subclass: 1-Octene
| Canonical Smiles | CCCCCCC=C |
|---|---|
| InChI | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 |
| InChIKey | KWKAKUADMBZCLK-UHFFFAOYSA-N |
| Formula | C8H16 |
| HBA | 0 |
| HBD | 0 |
| MW | 112.22 |
| Rotatable Bonds | 5 |
| TPSA | 0.0 |
| LogP | 3.14 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 112.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Kobus ellipsiprymnus | Bovidae | Animalia | 9962 |
Showing of synonyms
1-octene
Oct-1-ene
111-66-0
Caprylene
N-1-Octene
1-Octylene
Alpha-Octene
1-Caprylene
OCTENE-1
Alpha-Octylene
1-n-octene
NSC 8457
Octene, 1-
HSDB 1084
EINECS 203-893-7
E5VK21B9RC
DTXSID6025804
CHEBI:46708
AI3-28403
CAPRYLENE [MI]
NSC-8457
1-OCTENE [FHFI]
1-OCTENE [HSDB]
1-C8H16
DTXCID705804
EC 203-893-7
Gulftene 8
N-octene-1
Alphaoctene
1Caprylene
Octene1
1Octylene
N1Octene
DIALENE 8
203-893-7
Inchi=1/c8h16/c1-3-5-7-8-6-4-2/h3h,1,4-8h2,2h
Octylene
.alpha.-Octene
MFCD00009548
.alpha.-Octylene
Neodene 8
1-?Octene
1-Octene, 98%
1-Octene, analytical standard
26746-84-9
UNII-E5VK21B9RC
N-octene
1-Octene-d2
C8-9 alpha-Alkenes
1-Octene, 97%
SHOP C8
CHEMBL1376677
NSC8457
ECA43994
Tox21_200652
BBL027759
STL372709
AKOS009031490
1-Octene, purum, >=97.0% (GC)
NCGC00091537-01
NCGC00091537-02
NCGC00258206-01
CAS-111-66-0
VS-08589
DB-040996
NS00007609
O0041
O0251
S0338
EN300-19738
D91846
Q161664
Pubchem:
8125
Cas:
111-66-0
Zinc:
ZINC000001586749
Chebi:
46708
Nmrshiftdb2:
10007823
Chembl:
CHEMBL1376677
Comptox:
DTXSID6025804
CPRiL:
10095
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.12
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.57
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.49
- Plasma Protein Binding
- 6.71
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- 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
- 9.54
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.58
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.84
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.91
- 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
- 3.75
- Rat (Acute)
- 1.23
- Rat (Chronic Oral)
- 2.0
- Fathead Minnow
- 3.82
- 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
- 120.03
- Hydration Free Energy
- 1.9
- Log(D) at pH=7.4
- 3.34
- Log(P)
- 4.51
- Log S
- -4.57
- Log(Vapor Pressure)
- 1.05
- Melting Point
- -104.34
- pKa Acid
- 12.41
- pKa Basic
- 12.1
No predicted protein targets found for this compound.